PubChemLite - Chembl379371 (C28H29BrN2O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC=CC(=C3)NS(=O)(=O)C4=CC(=CC=C4)Br)OC5CCCC5

InChI

InChI=1S/C28H29BrN2O5S/c1-35-26-13-12-19(14-27(26)36-24-9-2-3-10-24)20-15-28(32)31(18-20)23-8-5-7-22(17-23)30-37(33,34)25-11-4-6-21(29)16-25/h4-8,11-14,16-17,20,24,30H,2-3,9-10,15,18H2,1H3/t20-/m0/s1

InChIKey

UWWNAQKCKYLEIQ-FQEVSTJZSA-N

Compound name

3-bromo-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide

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]+	585.10538	226.2
[M+Na]+	607.08732	233.4
[M-H]-	583.09082	242.5
[M+NH4]+	602.13192	235.6
[M+K]+	623.06126	222.3
[M+H-H2O]+	567.09536	224.4
[M+HCOO]-	629.09630	238.6
[M+CH3COO]-	643.11195	235.3
[M+Na-2H]-	605.07277	223.0
[M]+	584.09755	245.8
[M]-	584.09865	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.10538

226.2

[M+Na]+

607.08732

233.4

[M-H]-

583.09082

242.5

[M+NH4]+

602.13192

235.6

[M+K]+

623.06126

222.3

[M+H-H2O]+

567.09536

224.4

[M+HCOO]-

629.09630

238.6

[M+CH3COO]-

643.11195

235.3

[M+Na-2H]-

605.07277

223.0

[M]+

584.09755

245.8

[M]-

584.09865

245.8

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

Chembl379371

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe