PubChemLite - Pc(20:0/18:1(7z)) (C46H91NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\CCCCCCCCCC

InChI

InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h27,29,44H,6-26,28,30-43H2,1-5H3/p+1/b29-27-/t44-/m1/s1

InChIKey

MVRSWOUDEDXJIT-KUQGRTKSSA-O

Compound name

2-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-octadec-7-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]+	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(20:0/18:1(7z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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