PubChemLite - Pe-nme2(22:5(7z,10z,13z,16z,19z)/24:0) (C53H96NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H96NO8P/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/h8,10,14,16,20,22,27,29,33,35,51H,5-7,9,11-13,15,17-19,21,23-26,28,30-32,34,36-50H2,1-4H3,(H,57,58)/b10-8-,16-14-,22-20-,29-27-,35-33-

InChIKey

IVHFTKMCFFQWMQ-YJARMUCDSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]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]+	906.69468	318.3
[M+Na]+	928.67662	323.0
[M-H]-	904.68012	309.9
[M+NH4]+	923.72122	328.9
[M+K]+	944.65056	328.8
[M+H-H2O]+	888.68466	309.5
[M+HCOO]-	950.68560	316.5
[M+CH3COO]-	964.70125	318.9
[M+Na-2H]-	926.66207	295.3
[M]+	905.68685	318.1
[M]-	905.68795	318.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

906.69468

318.3

[M+Na]+

928.67662

323.0

[M-H]-

904.68012

309.9

[M+NH4]+

923.72122

328.9

[M+K]+

944.65056

328.8

[M+H-H2O]+

888.68466

309.5

[M+HCOO]-

950.68560

316.5

[M+CH3COO]-

964.70125

318.9

[M+Na-2H]-

926.66207

295.3

[M]+

905.68685

318.1

[M]-

905.68795

318.1

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

Pe-nme2(22:5(7z,10z,13z,16z,19z)/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe