PubChemLite - Pc(22:0/20:1(11z)) (C50H99NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h21,23,48H,6-20,22,24-47H2,1-5H3/p+1/b23-21-/t48-/m1/s1

InChIKey

JTSFTWZTLBUFSL-ZPFYZEQDSA-O

Compound name

2-[[(2R)-3-docosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]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]+	873.71808	312.2
[M+Na]+	895.70002	312.5
[M-H]-	871.70352	303.0
[M+NH4]+	890.74462	320.4
[M+K]+	911.67396	318.6
[M+H-H2O]+	855.70806	296.5
[M+HCOO]-	917.70900	314.3
[M+CH3COO]-	931.72465	308.2
[M+Na-2H]-	893.68547	287.9
[M]+	872.71025	311.4
[M]-	872.71135	311.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.71808

312.2

[M+Na]+

895.70002

312.5

[M-H]-

871.70352

303.0

[M+NH4]+

890.74462

320.4

[M+K]+

911.67396

318.6

[M+H-H2O]+

855.70806

296.5

[M+HCOO]-

917.70900

314.3

[M+CH3COO]-

931.72465

308.2

[M+Na-2H]-

893.68547

287.9

[M]+

872.71025

311.4

[M]-

872.71135

311.4

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

Pc(22:0/20:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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