PubChemLite - Dtxsid201344718 (C53H102NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C53H102NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,51H,5-13,15,17-19,21,23-50H2,1-4H3,(H,57,58)/b16-14-,22-20-

InChIKey

PHBPRZCVMGKUOM-DYMXKLMASA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] 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]+	912.74158	323.9
[M+Na]+	934.72352	326.7
[M-H]-	910.72702	313.0
[M+NH4]+	929.76812	333.5
[M+K]+	950.69746	334.0
[M+H-H2O]+	894.73156	314.9
[M+HCOO]-	956.73250	319.6
[M+CH3COO]-	970.74815	322.1
[M+Na-2H]-	932.70897	299.4
[M]+	911.73375	324.3
[M]-	911.73485	324.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

912.74158

323.9

[M+Na]+

934.72352

326.7

[M-H]-

910.72702

313.0

[M+NH4]+

929.76812

333.5

[M+K]+

950.69746

334.0

[M+H-H2O]+

894.73156

314.9

[M+HCOO]-

956.73250

319.6

[M+CH3COO]-

970.74815

322.1

[M+Na-2H]-

932.70897

299.4

[M]+

911.73375

324.3

[M]-

911.73485

324.3

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

Dtxsid201344718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe