PubChemLite - Pe-nme(18:1(9z)/18:2(9z,12z)) (C42H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H78NO8P/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/h13,15,18-21,40,43H,4-12,14,16-17,22-39H2,1-3H3,(H,46,47)/b15-13-,20-18-,21-19-

InChIKey

SWSAICQRJDJASD-MXLPAPOISA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-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]+	756.55378	286.3
[M+Na]+	778.53572	290.0
[M-H]-	754.53922	278.4
[M+NH4]+	773.58032	292.3
[M+K]+	794.50966	291.8
[M+H-H2O]+	738.54376	276.5
[M+HCOO]-	800.54470	287.7
[M+CH3COO]-	814.56035	290.4
[M+Na-2H]-	776.52117	265.0
[M]+	755.54595	283.4
[M]-	755.54705	283.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

756.55378

286.3

[M+Na]+

778.53572

290.0

[M-H]-

754.53922

278.4

[M+NH4]+

773.58032

292.3

[M+K]+

794.50966

291.8

[M+H-H2O]+

738.54376

276.5

[M+HCOO]-

800.54470

287.7

[M+CH3COO]-

814.56035

290.4

[M+Na-2H]-

776.52117

265.0

[M]+

755.54595

283.4

[M]-

755.54705

283.4

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

Pe-nme(18:1(9z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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