PubChemLite - N-arachidonoyl taurine (C22H37NO4S)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/b7-6-,10-9-,13-12-,16-15-

InChIKey

YUNYSWCRLRYOPO-DOFZRALJSA-N

Compound name

2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanesulfonic acid

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]+	412.25160	204.6
[M+Na]+	434.23354	205.6
[M-H]-	410.23704	200.7
[M+NH4]+	429.27814	210.1
[M+K]+	450.20748	197.8
[M+H-H2O]+	394.24158	197.1
[M+HCOO]-	456.24252	223.7
[M+CH3COO]-	470.25817	221.0
[M+Na-2H]-	432.21899	200.6
[M]+	411.24377	210.4
[M]-	411.24487	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.25160

204.6

[M+Na]+

434.23354

205.6

[M-H]-

410.23704

200.7

[M+NH4]+

429.27814

210.1

[M+K]+

450.20748

197.8

[M+H-H2O]+

394.24158

197.1

[M+HCOO]-

456.24252

223.7

[M+CH3COO]-

470.25817

221.0

[M+Na-2H]-

432.21899

200.6

[M]+

411.24377

210.4

[M]-

411.24487

210.4

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

N-arachidonoyl taurine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe