PubChemLite - 26853-31-6 (C42H83NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-/t40-/m1/s1

InChIKey

WTJKGGKOPKCXLL-VYOBOKEXSA-O

Compound name

2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-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]+	761.59291	287.2
[M+Na]+	783.57485	288.9
[M-H]-	759.57835	280.9
[M+NH4]+	778.61945	295.4
[M+K]+	799.54879	291.7
[M+H-H2O]+	743.58289	272.3
[M+HCOO]-	805.58383	292.3
[M+CH3COO]-	819.59948	287.6
[M+Na-2H]-	781.56030	266.0
[M]+	760.58508	285.5
[M]-	760.58618	285.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.59291

287.2

[M+Na]+

783.57485

288.9

[M-H]-

759.57835

280.9

[M+NH4]+

778.61945

295.4

[M+K]+

799.54879

291.7

[M+H-H2O]+

743.58289

272.3

[M+HCOO]-

805.58383

292.3

[M+CH3COO]-

819.59948

287.6

[M+Na-2H]-

781.56030

266.0

[M]+

760.58508

285.5

[M]-

760.58618

285.5

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

26853-31-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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