PubChemLite - Pe-nme(24:0/18:3(9z,12z,15z)) (C48H90NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-26-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,26,46,49H,4-6,8,10-12,14,16-18,20-25,27-45H2,1-3H3,(H,52,53)/b9-7-,15-13-,26-19-

InChIKey

IKPSPULRKWIQRY-JFJVCENTSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]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]+	840.64768	305.0
[M+Na]+	862.62962	307.7
[M-H]-	838.63312	294.8
[M+NH4]+	857.67422	310.9
[M+K]+	878.60356	312.0
[M+H-H2O]+	822.63766	294.6
[M+HCOO]-	884.63860	304.1
[M+CH3COO]-	898.65425	306.0
[M+Na-2H]-	860.61507	281.4
[M]+	839.63985	302.8
[M]-	839.64095	302.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.64768

305.0

[M+Na]+

862.62962

307.7

[M-H]-

838.63312

294.8

[M+NH4]+

857.67422

310.9

[M+K]+

878.60356

312.0

[M+H-H2O]+

822.63766

294.6

[M+HCOO]-

884.63860

304.1

[M+CH3COO]-

898.65425

306.0

[M+Na-2H]-

860.61507

281.4

[M]+

839.63985

302.8

[M]-

839.64095

302.8

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

Pe-nme(24:0/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe