PubChemLite - Pc(22:1(11z)/21:0) (C51H101NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C51H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3,4)5)60-51(54)44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,49H,6-23,25,27-48H2,1-5H3/p+1/b26-24-/t49-/m1/s1

InChIKey

DYWBFHVYEZSIKH-XXPSLULPSA-O

Compound name

2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-henicosanoyloxypropoxy]-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]+	887.73378	315.2
[M+Na]+	909.71572	315.3
[M-H]-	885.71922	305.6
[M+NH4]+	904.76032	323.4
[M+K]+	925.68966	321.8
[M+H-H2O]+	869.72376	299.5
[M+HCOO]-	931.72470	316.9
[M+CH3COO]-	945.74035	310.7
[M+Na-2H]-	907.70117	290.6
[M]+	886.72595	314.5
[M]-	886.72705	314.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.73378

315.2

[M+Na]+

909.71572

315.3

[M-H]-

885.71922

305.6

[M+NH4]+

904.76032

323.4

[M+K]+

925.68966

321.8

[M+H-H2O]+

869.72376

299.5

[M+HCOO]-

931.72470

316.9

[M+CH3COO]-

945.74035

310.7

[M+Na-2H]-

907.70117

290.6

[M]+

886.72595

314.5

[M]-

886.72705

314.5

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

Pc(22:1(11z)/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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