PubChemLite - Pc(18:0/18:1(9e)) (C44H87NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/p+1/b23-21-/t42-/m1/s1

InChIKey

ATHVAWFAEPLPPQ-VRDBWYNSSA-O

Compound name

2-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]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]+	789.62422	293.6
[M+Na]+	811.60616	295.0
[M-H]-	787.60966	286.6
[M+NH4]+	806.65076	301.8
[M+K]+	827.58010	298.5
[M+H-H2O]+	771.61420	278.5
[M+HCOO]-	833.61514	298.0
[M+CH3COO]-	847.63079	292.8
[M+Na-2H]-	809.59161	271.6
[M]+	788.61639	292.1
[M]-	788.61749	292.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.62422

293.6

[M+Na]+

811.60616

295.0

[M-H]-

787.60966

286.6

[M+NH4]+

806.65076

301.8

[M+K]+

827.58010

298.5

[M+H-H2O]+

771.61420

278.5

[M+HCOO]-

833.61514

298.0

[M+CH3COO]-

847.63079

292.8

[M+Na-2H]-

809.59161

271.6

[M]+

788.61639

292.1

[M]-

788.61749

292.1

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

Pc(18:0/18:1(9e))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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