. Author manuscript; available in PMC: 2010 Oct 15.

Published in final edited form as: Anal Chem. 2009 Oct 15;81(20):8289–8297. doi: 10.1021/ac900672a

Table 2.

Theoretically determined collision cross-sections (Ω_D) of phosphatidylcholine cations at minimum energy state (E₀). The differences of Ω_D (ΔΩ_D) and potential energy (ΔE) from the PC structure at E₀ to experimentally determined Ω_D.

PC	Ω_{D, E₀} (Å²)	ΔΩ_D (%)	ΔE (kcal/mol)
5:0-5:0	267.08	9.1	15.2
8:0-8:0	295.44	2.1	10.6
11:0-11:0	311.24	−4.9	34.7
14:0-16:0	369.21	0.6	10.3
16:0-16:0	390.55	2.8	15.9
18:0-14:0	343.25	−9.3	11.4
16:0-18:2	382.85	1.6	10.4
18:0-16:0	343.38	−11.2	28.7
16:0-20:4	333.7	−11.7	26.8
18:0-18:2	362.37	−5.9	10.6
18:0-18:1	380.32	−1.6	2.21
18:0-18:0	368.93	−6.9	31.5
16:0-22:6	358.53	−6.5	30.2
24:0-24:0	388.94	−13.8	30.4