PubChemLite - Arachidonoyl-(4'-bromobenzenesulfon)amide (C26H36BrNO3S)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NS(=O)(=O)C1=CC=C(C=C1)Br

InChI

InChI=1S/C26H36BrNO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)28-32(30,31)25-22-20-24(27)21-23-25/h6-7,9-10,12-13,15-16,20-23H,2-5,8,11,14,17-19H2,1H3,(H,28,29)/b7-6-,10-9-,13-12-,16-15-

InChIKey

XBZRFJGVPZVURY-DOFZRALJSA-N

Compound name

(5Z,8Z,11Z,14Z)-N-(4-bromophenyl)sulfonylicosa-5,8,11,14-tetraenamide

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]+	522.16718	214.0
[M+Na]+	544.14912	219.5
[M-H]-	520.15262	217.4
[M+NH4]+	539.19372	224.4
[M+K]+	560.12306	201.6
[M+H-H2O]+	504.15716	210.8
[M+HCOO]-	566.15810	225.9
[M+CH3COO]-	580.17375	236.6
[M+Na-2H]-	542.13457	212.2
[M]+	521.15935	237.4
[M]-	521.16045	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.16718

214.0

[M+Na]+

544.14912

219.5

[M-H]-

520.15262

217.4

[M+NH4]+

539.19372

224.4

[M+K]+

560.12306

201.6

[M+H-H2O]+

504.15716

210.8

[M+HCOO]-

566.15810

225.9

[M+CH3COO]-

580.17375

236.6

[M+Na-2H]-

542.13457

212.2

[M]+

521.15935

237.4

[M]-

521.16045

237.4

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

Arachidonoyl-(4'-bromobenzenesulfon)amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe