PubChemLite - Pc(22:1(13e)/22:1(13e)) (C52H101NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,50H,6-19,24-49H2,1-5H3/p+1/b22-20-,23-21-/t50-/m1/s1

InChIKey

SDEURMLKLAEUAY-JFSPZUDSSA-O

Compound name

2-[[(2R)-2,3-bis[[(Z)-docos-13-enoyl]oxy]propoxy]-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]+	899.73378	316.0
[M+Na]+	921.71572	316.5
[M-H]-	897.71922	306.8
[M+NH4]+	916.76032	324.4
[M+K]+	937.68966	323.0
[M+H-H2O]+	881.72376	300.2
[M+HCOO]-	943.72470	318.1
[M+CH3COO]-	957.74035	311.9
[M+Na-2H]-	919.70117	291.5
[M]+	898.72595	315.2
[M]-	898.72705	315.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

899.73378

316.0

[M+Na]+

921.71572

316.5

[M-H]-

897.71922

306.8

[M+NH4]+

916.76032

324.4

[M+K]+

937.68966

323.0

[M+H-H2O]+

881.72376

300.2

[M+HCOO]-

943.72470

318.1

[M+CH3COO]-

957.74035

311.9

[M+Na-2H]-

919.70117

291.5

[M]+

898.72595

315.2

[M]-

898.72705

315.2

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

Pc(22:1(13e)/22:1(13e))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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