PubChemLite - Pe-nme2(20:2(11z,14z)/24:1(15z)) (C51H96NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C51H96NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52(3)4)47-57-50(53)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,49H,5-13,15,17-18,23-48H2,1-4H3,(H,55,56)/b16-14-,21-19-,22-20-

InChIKey

JFIXCDILQQGSFB-ZFUXOTDWSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (Z)-tetracos-15-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]+	882.69468	316.0
[M+Na]+	904.67662	319.8
[M-H]-	880.68012	306.7
[M+NH4]+	899.72122	325.9
[M+K]+	920.65056	325.8
[M+H-H2O]+	864.68466	307.2
[M+HCOO]-	926.68560	313.3
[M+CH3COO]-	940.70125	316.1
[M+Na-2H]-	902.66207	292.7
[M]+	881.68685	315.9
[M]-	881.68795	315.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

882.69468

316.0

[M+Na]+

904.67662

319.8

[M-H]-

880.68012

306.7

[M+NH4]+

899.72122

325.9

[M+K]+

920.65056

325.8

[M+H-H2O]+

864.68466

307.2

[M+HCOO]-

926.68560

313.3

[M+CH3COO]-

940.70125

316.1

[M+Na-2H]-

902.66207

292.7

[M]+

881.68685

315.9

[M]-

881.68795

315.9

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

Pe-nme2(20:2(11z,14z)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe