59540-22-6 (C40H81NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(49-50(44,45)48-35-34-41(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1

InChIKey

CYFBGSYWHRQAIT-UHFFFAOYSA-O

Compound name

2-[1,3-di(hexadecanoyloxy)propan-2-yloxy-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]+	735.577276	283.0
[M+Na]+	757.559218	284.5
[M-H]-	733.562724	276.6
[M+NH4]+	752.603823	290.9
[M+K]+	773.533158	286.8
[M+H-H2O]+	717.567260	268.2
[M+HCOO]-	779.568201	288.1
[M+CH3COO]-	793.583851	283.7
[M+Na-2H]-	755.544666	262.0
[M]+	734.56945142	281.4
[M]-	734.57054858	281.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.577276

283.0

[M+Na]+

757.559218

284.5

[M-H]-

733.562724

276.6

[M+NH4]+

752.603823

290.9

[M+K]+

773.533158

286.8

[M+H-H2O]+

717.567260

268.2

[M+HCOO]-

779.568201

288.1

[M+CH3COO]-

793.583851

283.7

[M+Na-2H]-

755.544666

262.0

[M]+

734.56945142

281.4

[M]-

734.57054858

281.4

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

59540-22-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe