PubChemLite - Phosphatidylcholine(36:0) (C44H89NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1

InChIKey

HVPURDWMANOTFO-HUESYALOSA-O

Compound name

2-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	791.63985	295.9
[M+Na]+	813.62179	296.7
[M-H]-	789.62529	288.1
[M+NH4]+	808.66639	303.8
[M+K]+	829.59573	300.7
[M+H-H2O]+	773.62983	280.7
[M+HCOO]-	835.63077	299.4
[M+CH3COO]-	849.64642	294.2
[M+Na-2H]-	811.60724	273.3
[M]+	790.63202	294.6
[M]-	790.63312	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.63985

295.9

[M+Na]+

813.62179

296.7

[M-H]-

789.62529

288.1

[M+NH4]+

808.66639

303.8

[M+K]+

829.59573

300.7

[M+H-H2O]+

773.62983

280.7

[M+HCOO]-

835.63077

299.4

[M+CH3COO]-

849.64642

294.2

[M+Na-2H]-

811.60724

273.3

[M]+

790.63202

294.6

[M]-

790.63312

294.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Phosphatidylcholine(36:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe