PubChemLite - 1-tetradecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine (C38H79NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C38H78NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39(3,4)5)35-43-33-30-28-26-24-22-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3/p+1/t37-/m1/s1

InChIKey

BYMZZQJJOHDZOU-DIPNUNPCSA-O

Compound name

2-[[(2R)-2-hexadecanoyloxy-3-tetradecoxypropoxy]-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]+	693.56668	277.0
[M+Na]+	715.54862	278.3
[M-H]-	691.55212	268.5
[M+NH4]+	710.59322	282.3
[M+K]+	731.52256	279.8
[M+H-H2O]+	675.55666	261.6
[M+HCOO]-	737.55760	284.7
[M+CH3COO]-	751.57325	277.8
[M+Na-2H]-	713.53407	256.0
[M]+	692.55885	274.7
[M]-	692.55995	274.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.56668

277.0

[M+Na]+

715.54862

278.3

[M-H]-

691.55212

268.5

[M+NH4]+

710.59322

282.3

[M+K]+

731.52256

279.8

[M+H-H2O]+

675.55666

261.6

[M+HCOO]-

737.55760

284.7

[M+CH3COO]-

751.57325

277.8

[M+Na-2H]-

713.53407

256.0

[M]+

692.55885

274.7

[M]-

692.55995

274.7

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

1-tetradecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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