PubChemLite - Pe(22:1(11z)/21:0) (C48H94NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49)57-48(51)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,46H,3-20,22,24-45,49H2,1-2H3,(H,52,53)/b23-21-/t46-/m1/s1

InChIKey

DATHXMUDTVYKTE-CRPILRSJSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (Z)-docos-11-enoate

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]+	844.67898	303.9
[M+Na]+	866.66092	305.2
[M-H]-	842.66442	291.6
[M+NH4]+	861.70552	308.2
[M+K]+	882.63486	310.2
[M+H-H2O]+	826.66896	293.0
[M+HCOO]-	888.66990	300.7
[M+CH3COO]-	902.68555	307.8
[M+Na-2H]-	864.64637	279.4
[M]+	843.67115	301.2
[M]-	843.67225	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

844.67898

303.9

[M+Na]+

866.66092

305.2

[M-H]-

842.66442

291.6

[M+NH4]+

861.70552

308.2

[M+K]+

882.63486

310.2

[M+H-H2O]+

826.66896

293.0

[M+HCOO]-

888.66990

300.7

[M+CH3COO]-

902.68555

307.8

[M+Na-2H]-

864.64637

279.4

[M]+

843.67115

301.2

[M]-

843.67225

301.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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