PubChemLite - Chembl212274 (C26H26BrClN2O5S2)

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(=C(S4)Cl)Br)OC5CCCC5

InChI

InChI=1S/C26H26BrClN2O5S2/c1-34-22-10-9-16(11-23(22)35-20-7-2-3-8-20)17-12-24(31)30(15-17)19-6-4-5-18(13-19)29-37(32,33)25-14-21(27)26(28)36-25/h4-6,9-11,13-14,17,20,29H,2-3,7-8,12,15H2,1H3/t17-/m0/s1

InChIKey

DOQVEVUPASOJLQ-KRWDZBQOSA-N

Compound name

4-bromo-5-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]thiophene-2-sulfonamide

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]+	625.02278	228.4
[M+Na]+	647.00472	239.3
[M-H]-	623.00822	246.0
[M+NH4]+	642.04932	240.5
[M+K]+	662.97866	227.5
[M+H-H2O]+	607.01276	230.5
[M+HCOO]-	669.01370	234.4
[M+CH3COO]-	683.02935	238.5
[M+Na-2H]-	644.99017	223.9
[M]+	624.01495	252.4
[M]-	624.01605	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.02278

228.4

[M+Na]+

647.00472

239.3

[M-H]-

623.00822

246.0

[M+NH4]+

642.04932

240.5

[M+K]+

662.97866

227.5

[M+H-H2O]+

607.01276

230.5

[M+HCOO]-

669.01370

234.4

[M+CH3COO]-

683.02935

238.5

[M+Na-2H]-

644.99017

223.9

[M]+

624.01495

252.4

[M]-

624.01605

252.4

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

Chembl212274

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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