PubChemLite - 92345-33-0 (C40H77NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/p+1/b16-14-,20-19-/t38-/m1/s1

InChIKey

IWXJKHSPEQSQMD-GMGFYYQASA-O

Compound name

2-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropoxy]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]+	731.54598	278.5
[M+Na]+	753.52792	281.3
[M-H]-	729.53142	273.8
[M+NH4]+	748.57252	287.1
[M+K]+	769.50186	282.7
[M+H-H2O]+	713.53596	263.8
[M+HCOO]-	775.53690	285.3
[M+CH3COO]-	789.55255	280.8
[M+Na-2H]-	751.51337	258.6
[M]+	730.53815	276.5
[M]-	730.53925	276.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.54598

278.5

[M+Na]+

753.52792

281.3

[M-H]-

729.53142

273.8

[M+NH4]+

748.57252

287.1

[M+K]+

769.50186

282.7

[M+H-H2O]+

713.53596

263.8

[M+HCOO]-

775.53690

285.3

[M+CH3COO]-

789.55255

280.8

[M+Na-2H]-

751.51337

258.6

[M]+

730.53815

276.5

[M]-

730.53925

276.5

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

92345-33-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe