Pe-nme2(14:0/18:2(9z,12z)) (C39H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C39H74NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3)4)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-2/h13,15,18-19,37H,5-12,14,16-17,20-36H2,1-4H3,(H,43,44)/b15-13-,19-18-

InChIKey

WTJQUMFHUXXGPF-WITMPDRSSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	716.522476	280.3
[M+Na]+	738.504418	285.5
[M-H]-	714.507924	274.7
[M+NH4]+	733.549023	290.0
[M+K]+	754.478358	287.0
[M+H-H2O]+	698.512460	272.5
[M+HCOO]-	760.513401	281.3
[M+CH3COO]-	774.529051	286.3
[M+Na-2H]-	736.489866	261.0
[M]+	715.51465142	278.9
[M]-	715.51574858	278.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.522476

280.3

[M+Na]+

738.504418

285.5

[M-H]-

714.507924

274.7

[M+NH4]+

733.549023

290.0

[M+K]+

754.478358

287.0

[M+H-H2O]+

698.512460

272.5

[M+HCOO]-

760.513401

281.3

[M+CH3COO]-

774.529051

286.3

[M+Na-2H]-

736.489866

261.0

[M]+

715.51465142

278.9

[M]-

715.51574858

278.9

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

Pe-nme2(14:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe