PubChemLite - Pe(p-20:0/17:1(9z)) (C42H82NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43)50-42(44)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16,18,34,37,41H,3-15,17,19-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b18-16-,37-34-/t41-/m1/s1

InChIKey

XXBYYQLCFDQVJY-JEPFLRBFSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-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]+	744.59018	282.4
[M+Na]+	766.57212	284.8
[M-H]-	742.57562	270.2
[M+NH4]+	761.61672	284.4
[M+K]+	782.54606	286.8
[M+H-H2O]+	726.58016	271.3
[M+HCOO]-	788.58110	284.0
[M+CH3COO]-	802.59675	290.2
[M+Na-2H]-	764.55757	260.0
[M]+	743.58235	278.1
[M]-	743.58345	278.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.59018

282.4

[M+Na]+

766.57212

284.8

[M-H]-

742.57562

270.2

[M+NH4]+

761.61672

284.4

[M+K]+

782.54606

286.8

[M+H-H2O]+

726.58016

271.3

[M+HCOO]-

788.58110

284.0

[M+CH3COO]-

802.59675

290.2

[M+Na-2H]-

764.55757

260.0

[M]+

743.58235

278.1

[M]-

743.58345

278.1

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

Pe(p-20:0/17:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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