PubChemLite - Pe-nme(20:3(5z,8z,11z)/22:0) (C48H90NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h19,21,26,28,32,34,46,49H,4-18,20,22-25,27,29-31,33,35-45H2,1-3H3,(H,52,53)/b21-19-,28-26-,34-32-

InChIKey

PUIWXMOBBUOCSM-INEDCBSSSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] docosanoate

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(20:3(5z,8z,11z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe