PubChemLite - 1-o-(2-methoxy-4z-hexadecenyl)-sn-glycero-3-phosphocholine (C25H53NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC/C=C\CC(COC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O)OC

InChI

InChI=1S/C25H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(30-5)23-31-21-24(27)22-33-34(28,29)32-20-19-26(2,3)4/h16-17,24-25,27H,6-15,18-23H2,1-5H3/p+1/b17-16-/t24-,25?/m1/s1

InChIKey

NYFGVUCTLCDUFF-KNSXHYFRSA-O

Compound name

2-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-2-methoxyhexadec-4-enoxy]propoxy]phosphoryl]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]+	511.36324	230.0
[M+Na]+	533.34518	232.8
[M-H]-	509.34868	226.0
[M+NH4]+	528.38978	233.4
[M+K]+	549.31912	228.9
[M+H-H2O]+	493.35322	215.0
[M+HCOO]-	555.35416	241.2
[M+CH3COO]-	569.36981	239.1
[M+Na-2H]-	531.33063	214.0
[M]+	510.35541	226.5
[M]-	510.35651	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.36324

230.0

[M+Na]+

533.34518

232.8

[M-H]-

509.34868

226.0

[M+NH4]+

528.38978

233.4

[M+K]+

549.31912

228.9

[M+H-H2O]+

493.35322

215.0

[M+HCOO]-

555.35416

241.2

[M+CH3COO]-

569.36981

239.1

[M+Na-2H]-

531.33063

214.0

[M]+

510.35541

226.5

[M]-

510.35651

226.5

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

1-o-(2-methoxy-4z-hexadecenyl)-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe