N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine (C55H104NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-55(59)65-52(50-62-54(58)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,52H,4-15,17-18,20-24,27-51H2,1-3H3,(H,56,57)(H,60,61)/b19-16-,26-25-/t52-/m1/s1

InChIKey

FYGZHQXBEOHSAS-WGAYFDSDSA-N

Compound name

[(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	954.752176	328.9
[M+Na]+	976.734118	330.5
[M-H]-	952.737624	318.3
[M+NH4]+	971.778723	337.3
[M+K]+	992.708058	338.1
[M+H-H2O]+	936.742160	318.8
[M+HCOO]-	998.743101	323.0
[M+CH3COO]-	1012.758751	325.2
[M+Na-2H]-	974.719566	303.2
[M]+	953.74435142	329.2
[M]-	953.74544858	329.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

954.752176

328.9

[M+Na]+

976.734118

330.5

[M-H]-

952.737624

318.3

[M+NH4]+

971.778723

337.3

[M+K]+

992.708058

338.1

[M+H-H2O]+

936.742160

318.8

[M+HCOO]-

998.743101

323.0

[M+CH3COO]-

1012.758751

325.2

[M+Na-2H]-

974.719566

303.2

[M]+

953.74435142

329.2

[M]-

953.74544858

329.2

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

N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe