PubChemLite - Pe(18:0/18:1(9z)) (C41H80NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H80NO8P/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/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m1/s1

InChIKey

JQKOHRZNEOQNJE-DJEJVYNPSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]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]+	746.56941	282.0
[M+Na]+	768.55135	284.5
[M-H]-	744.55485	272.3
[M+NH4]+	763.59595	286.3
[M+K]+	784.52529	286.6
[M+H-H2O]+	728.55939	271.7
[M+HCOO]-	790.56033	281.4
[M+CH3COO]-	804.57598	289.7
[M+Na-2H]-	766.53680	260.2
[M]+	745.56158	278.4
[M]-	745.56268	278.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.56941

282.0

[M+Na]+

768.55135

284.5

[M-H]-

744.55485

272.3

[M+NH4]+

763.59595

286.3

[M+K]+

784.52529

286.6

[M+H-H2O]+

728.55939

271.7

[M+HCOO]-

790.56033

281.4

[M+CH3COO]-

804.57598

289.7

[M+Na-2H]-

766.53680

260.2

[M]+

745.56158

278.4

[M]-

745.56268

278.4

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

Pe(18:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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