PubChemLite - Pc(18:0/20:1(8z)) (C46H91NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h25,27,44H,6-24,26,28-43H2,1-5H3/p+1/b27-25-/t44-/m1/s1

InChIKey

CXFXGDBPTFAJFE-CHENZNQFSA-O

Compound name

2-[hydroxy-[(2R)-2-[(Z)-icos-8-enoyl]oxy-3-octadecanoyloxypropoxy]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]+	817.65553	299.9
[M+Na]+	839.63747	300.9
[M-H]-	815.64097	292.1
[M+NH4]+	834.68207	308.1
[M+K]+	855.61141	305.3
[M+H-H2O]+	799.64551	284.6
[M+HCOO]-	861.64645	303.5
[M+CH3COO]-	875.66210	298.0
[M+Na-2H]-	837.62292	277.1
[M]+	816.64770	298.6
[M]-	816.64880	298.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.65553

299.9

[M+Na]+

839.63747

300.9

[M-H]-

815.64097

292.1

[M+NH4]+

834.68207

308.1

[M+K]+

855.61141

305.3

[M+H-H2O]+

799.64551

284.6

[M+HCOO]-

861.64645

303.5

[M+CH3COO]-

875.66210

298.0

[M+Na-2H]-

837.62292

277.1

[M]+

816.64770

298.6

[M]-

816.64880

298.6

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

Pc(18:0/20:1(8z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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