N,1-dioleoyl-sn-glycero-3-phosphoethanolamine (C41H78NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H78NO8P/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/h17-20,39,43H,3-16,21-38H2,1-2H3,(H,42,44)(H,46,47)/b19-17-,20-18-/t39-/m1/s1

InChIKey

UQJFAJZAVYKPEN-NYVOMTAGSA-N

Compound name

[(2R)-2-hydroxy-3-[hydroxy-[2-[[(Z)-octadec-9-enoyl]amino]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]+	744.553776	282.6
[M+Na]+	766.535718	284.9
[M-H]-	742.539224	273.8
[M+NH4]+	761.580323	286.0
[M+K]+	782.509658	286.8
[M+H-H2O]+	726.543760	271.7
[M+HCOO]-	788.544701	281.9
[M+CH3COO]-	802.560351	286.8
[M+Na-2H]-	764.521166	260.6
[M]+	743.54595142	278.6
[M]-	743.54704858	278.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.553776

282.6

[M+Na]+

766.535718

284.9

[M-H]-

742.539224

273.8

[M+NH4]+

761.580323

286.0

[M+K]+

782.509658

286.8

[M+H-H2O]+

726.543760

271.7

[M+HCOO]-

788.544701

281.9

[M+CH3COO]-

802.560351

286.8

[M+Na-2H]-

764.521166

260.6

[M]+

743.54595142

278.6

[M]-

743.54704858

278.6

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

N,1-dioleoyl-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe