PubChemLite - Pc(18:1(11z)/16:1(9z)) (C42H81NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h16-19,40H,6-15,20-39H2,1-5H3/p+1/b18-16-,19-17-/t40-/m1/s1

InChIKey

FDBAKEKHEMZAPT-JSLHZOBYSA-O

Compound name

2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]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]+	759.57728	285.0
[M+Na]+	781.55922	287.4
[M-H]-	757.56272	279.6
[M+NH4]+	776.60382	293.6
[M+K]+	797.53316	289.6
[M+H-H2O]+	741.56726	270.1
[M+HCOO]-	803.56820	291.0
[M+CH3COO]-	817.58385	286.1
[M+Na-2H]-	779.54467	264.3
[M]+	758.56945	283.1
[M]-	758.57055	283.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.57728

285.0

[M+Na]+

781.55922

287.4

[M-H]-

757.56272

279.6

[M+NH4]+

776.60382

293.6

[M+K]+

797.53316

289.6

[M+H-H2O]+

741.56726

270.1

[M+HCOO]-

803.56820

291.0

[M+CH3COO]-

817.58385

286.1

[M+Na-2H]-

779.54467

264.3

[M]+

758.56945

283.1

[M]-

758.57055

283.1

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

Pc(18:1(11z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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