PubChemLite - Ps-pc (C28H55NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H54NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(32)36-23-25(39-28(33)20-19-26(30)31)24-38-40(34,35)37-22-21-29(2,3)4/h25H,5-24H2,1-4H3,(H-,30,31,34,35)/p+1/t25-/m1/s1

InChIKey

GEUVQGBCEQLWKK-RUZDIDTESA-O

Compound name

2-[[(2R)-2-(3-carboxypropanoyloxy)-3-hexadecanoyloxypropoxy]-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]+	597.36368	242.9
[M+Na]+	619.34562	245.7
[M-H]-	595.34912	244.0
[M+NH4]+	614.39022	252.1
[M+K]+	635.31956	243.0
[M+H-H2O]+	579.35366	229.2
[M+HCOO]-	641.35460	249.2
[M+CH3COO]-	655.37025	251.8
[M+Na-2H]-	617.33107	226.8
[M]+	596.35585	240.8
[M]-	596.35695	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.36368

242.9

[M+Na]+

619.34562

245.7

[M-H]-

595.34912

244.0

[M+NH4]+

614.39022

252.1

[M+K]+

635.31956

243.0

[M+H-H2O]+

579.35366

229.2

[M+HCOO]-

641.35460

249.2

[M+CH3COO]-

655.37025

251.8

[M+Na-2H]-

617.33107

226.8

[M]+

596.35585

240.8

[M]-

596.35695

240.8

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

Ps-pc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe