PubChemLite - Pe-nme(22:1(13z)/20:0) (C48H94NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C48H94NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h18,20,46,49H,4-17,19,21-45H2,1-3H3,(H,52,53)/b20-18-

InChIKey

XAAUUXZTEABJPP-ZZEZOPTASA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-13-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	309.2
[M+Na]+	866.66092	310.6
[M-H]-	842.66442	297.3
[M+NH4]+	861.70552	314.5
[M+K]+	882.63486	315.9
[M+H-H2O]+	826.66896	298.7
[M+HCOO]-	888.66990	306.6
[M+CH3COO]-	902.68555	308.2
[M+Na-2H]-	864.64637	284.6
[M]+	843.67115	307.4
[M]-	843.67225	307.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

844.67898

309.2

[M+Na]+

866.66092

310.6

[M-H]-

842.66442

297.3

[M+NH4]+

861.70552

314.5

[M+K]+

882.63486

315.9

[M+H-H2O]+

826.66896

298.7

[M+HCOO]-

888.66990

306.6

[M+CH3COO]-

902.68555

308.2

[M+Na-2H]-

864.64637

284.6

[M]+

843.67115

307.4

[M]-

843.67225

307.4

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

Pe-nme(22:1(13z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe