PubChemLite - 140670-41-3 (C43H64O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C43H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,41,44H,3-4,9-10,15-16,21-22,27-28,33-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-

InChIKey

TXYVJIXIUGRAFF-LPEZNXMBSA-N

Compound name

[2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	661.48268	260.6
[M+Na]+	683.46462	270.0
[M-H]-	659.46812	252.1
[M+NH4]+	678.50922	265.8
[M+K]+	699.43856	269.8
[M+H-H2O]+	643.47266	260.5
[M+HCOO]-	705.47360	268.3
[M+CH3COO]-	719.48925	268.2
[M+Na-2H]-	681.45007	246.3
[M]+	660.47485	258.1
[M]-	660.47595	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.48268

260.6

[M+Na]+

683.46462

270.0

[M-H]-

659.46812

252.1

[M+NH4]+

678.50922

265.8

[M+K]+

699.43856

269.8

[M+H-H2O]+

643.47266

260.5

[M+HCOO]-

705.47360

268.3

[M+CH3COO]-

719.48925

268.2

[M+Na-2H]-

681.45007

246.3

[M]+

660.47485

258.1

[M]-

660.47595

258.1

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

140670-41-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe