PubChemLite - Pc(18:2(9z,12z)/p-16:0) (C42H81NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,34,37,41H,6-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/p+1/b16-14-,22-20-,37-34-

InChIKey

CQSFBGMPNOVJCB-QIDPJIOXSA-O

Compound name

2-[[2-[(Z)-hexadec-1-enoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	743.58238	283.2
[M+Na]+	765.56432	285.6
[M-H]-	741.56782	275.6
[M+NH4]+	760.60892	289.4
[M+K]+	781.53826	287.4
[M+H-H2O]+	725.57236	267.6
[M+HCOO]-	787.57330	291.8
[M+CH3COO]-	801.58895	284.2
[M+Na-2H]-	763.54977	262.2
[M]+	742.57455	280.5
[M]-	742.57565	280.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.58238

283.2

[M+Na]+

765.56432

285.6

[M-H]-

741.56782

275.6

[M+NH4]+

760.60892

289.4

[M+K]+

781.53826

287.4

[M+H-H2O]+

725.57236

267.6

[M+HCOO]-

787.57330

291.8

[M+CH3COO]-

801.58895

284.2

[M+Na-2H]-

763.54977

262.2

[M]+

742.57455

280.5

[M]-

742.57565

280.5

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

Pc(18:2(9z,12z)/p-16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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