PubChemLite - Pe(p-18:0/17:1(9z)) (C40H78NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41)48-40(42)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,32,35,39H,3-15,17,19-31,33-34,36-38,41H2,1-2H3,(H,43,44)/b18-16-,35-32-/t39-/m1/s1

InChIKey

XDUXMPSJTSZASS-BCVQPGMVSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-heptadec-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]+	716.55888	276.0
[M+Na]+	738.54082	278.7
[M-H]-	714.54432	264.6
[M+NH4]+	733.58542	278.0
[M+K]+	754.51476	279.9
[M+H-H2O]+	698.54886	265.1
[M+HCOO]-	760.54980	278.3
[M+CH3COO]-	774.56545	284.8
[M+Na-2H]-	736.52627	254.3
[M]+	715.55105	271.5
[M]-	715.55215	271.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.55888

276.0

[M+Na]+

738.54082

278.7

[M-H]-

714.54432

264.6

[M+NH4]+

733.58542

278.0

[M+K]+

754.51476

279.9

[M+H-H2O]+

698.54886

265.1

[M+HCOO]-

760.54980

278.3

[M+CH3COO]-

774.56545

284.8

[M+Na-2H]-

736.52627

254.3

[M]+

715.55105

271.5

[M]-

715.55215

271.5

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

Pe(p-18:0/17:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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