PubChemLite - Pe-nme(18:2(9z,12z)/18:0) (C42H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C42H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,40,43H,4-11,13,15-17,19,21-39H2,1-3H3,(H,46,47)/b14-12-,20-18-

InChIKey

NXXPILGSJJWTEC-MLWYYCKJSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] octadecanoate

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]+	758.56941	288.3
[M+Na]+	780.55135	291.4
[M-H]-	756.55485	279.5
[M+NH4]+	775.59595	294.0
[M+K]+	796.52529	293.7
[M+H-H2O]+	740.55939	278.5
[M+HCOO]-	802.56033	288.9
[M+CH3COO]-	816.57598	291.6
[M+Na-2H]-	778.53680	266.5
[M]+	757.56158	285.6
[M]-	757.56268	285.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.56941

288.3

[M+Na]+

780.55135

291.4

[M-H]-

756.55485

279.5

[M+NH4]+

775.59595

294.0

[M+K]+

796.52529

293.7

[M+H-H2O]+

740.55939

278.5

[M+HCOO]-

802.56033

288.9

[M+CH3COO]-

816.57598

291.6

[M+Na-2H]-

778.53680

266.5

[M]+

757.56158

285.6

[M]-

757.56268

285.6

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

Pe-nme(18:2(9z,12z)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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