PubChemLite - 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine (C41H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-/t39-/m1/s1

InChIKey

YDTWOEYVDRKKCR-KNERPIHHSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate

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]+	744.55378	279.8
[M+Na]+	766.53572	283.0
[M-H]-	742.53922	271.0
[M+NH4]+	761.58032	284.5
[M+K]+	782.50966	284.5
[M+H-H2O]+	726.54376	269.6
[M+HCOO]-	788.54470	280.2
[M+CH3COO]-	802.56035	288.5
[M+Na-2H]-	764.52117	258.5
[M]+	743.54595	276.1
[M]-	743.54705	276.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.55378

279.8

[M+Na]+

766.53572

283.0

[M-H]-

742.53922

271.0

[M+NH4]+

761.58032

284.5

[M+K]+

782.50966

284.5

[M+H-H2O]+

726.54376

269.6

[M+HCOO]-

788.54470

280.2

[M+CH3COO]-

802.56035

288.5

[M+Na-2H]-

764.52117

258.5

[M]+

743.54595

276.1

[M]-

743.54705

276.1

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

1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe