PubChemLite - Chebi:142762 (C29H57NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=O

InChI

InChI=1S/C29H56NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h20,23-24,28H,5-19,21-22,25-27H2,1-4H3/p+1/b24-20-/t28-/m1/s1

InChIKey

VPXCTMNAAMJRNF-HVHHJAFASA-O

Compound name

2-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-(5-oxopentanoyloxy)propoxy]-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]+	579.38948	243.7
[M+Na]+	601.37142	247.4
[M-H]-	577.37492	240.8
[M+NH4]+	596.41602	250.7
[M+K]+	617.34536	244.2
[M+H-H2O]+	561.37946	229.7
[M+HCOO]-	623.38040	256.4
[M+CH3COO]-	637.39605	252.2
[M+Na-2H]-	599.35687	227.3
[M]+	578.38165	241.5
[M]-	578.38275	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.38948

243.7

[M+Na]+

601.37142

247.4

[M-H]-

577.37492

240.8

[M+NH4]+

596.41602

250.7

[M+K]+

617.34536

244.2

[M+H-H2O]+

561.37946

229.7

[M+HCOO]-

623.38040

256.4

[M+CH3COO]-

637.39605

252.2

[M+Na-2H]-

599.35687

227.3

[M]+

578.38165

241.5

[M]-

578.38275

241.5

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

Chebi:142762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe