PubChemLite - Pe(24:0/20:1) (C49H96NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C49H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h18,20,47H,3-17,19,21-46,50H2,1-2H3,(H,53,54)/b20-18-/t47-/m1/s1

InChIKey

GNOYNFDFCPWLJO-KDNXRFBZSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] tetracosanoate

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]+	858.69468	306.9
[M+Na]+	880.67662	308.1
[M-H]-	856.68012	294.2
[M+NH4]+	875.72122	311.2
[M+K]+	896.65056	313.5
[M+H-H2O]+	840.68466	295.9
[M+HCOO]-	902.68560	303.4
[M+CH3COO]-	916.70125	310.3
[M+Na-2H]-	878.66207	282.1
[M]+	857.68685	304.3
[M]-	857.68795	304.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

858.69468

306.9

[M+Na]+

880.67662

308.1

[M-H]-

856.68012

294.2

[M+NH4]+

875.72122

311.2

[M+K]+

896.65056

313.5

[M+H-H2O]+

840.68466

295.9

[M+HCOO]-

902.68560

303.4

[M+CH3COO]-

916.70125

310.3

[M+Na-2H]-

878.66207

282.1

[M]+

857.68685

304.3

[M]-

857.68795

304.3

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

Pe(24:0/20:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe