N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine (C41H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39,43H,3-17,19,21-38H2,1-2H3,(H,42,44)(H,46,47)/b20-18-/t39-/m1/s1

InChIKey

LIPZZWCCANYPKE-DJEJVYNPSA-N

Compound name

[(2R)-2-hydroxy-3-[hydroxy-[2-(octadecanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate

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]+	746.569406	284.9
[M+Na]+	768.551348	286.5
[M-H]-	744.554854	275.2
[M+NH4]+	763.595953	287.9
[M+K]+	784.525288	288.9
[M+H-H2O]+	728.559390	273.8
[M+HCOO]-	790.560331	283.3
[M+CH3COO]-	804.575981	288.0
[M+Na-2H]-	766.536796	262.3
[M]+	745.56158142	281.0
[M]-	745.56267858	281.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.569406

284.9

[M+Na]+

768.551348

286.5

[M-H]-

744.554854

275.2

[M+NH4]+

763.595953

287.9

[M+K]+

784.525288

288.9

[M+H-H2O]+

728.559390

273.8

[M+HCOO]-

790.560331

283.3

[M+CH3COO]-

804.575981

288.0

[M+Na-2H]-

766.536796

262.3

[M]+

745.56158142

281.0

[M]-

745.56267858

281.0

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

N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe