PubChemLite - Chembl210049 (C28H29ClN2O5S)

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)Cl)OC5CCCC5

InChI

InChI=1S/C28H29ClN2O5S/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

USMQWXFKJRCZBE-FQEVSTJZSA-N

Compound name

3-chloro-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]+	541.15584	229.7
[M+Na]+	563.13778	235.2
[M-H]-	539.14128	244.3
[M+NH4]+	558.18238	237.5
[M+K]+	579.11172	229.2
[M+H-H2O]+	523.14582	220.9
[M+HCOO]-	585.14676	239.4
[M+CH3COO]-	599.16241	237.0
[M+Na-2H]-	561.12323	224.2
[M]+	540.14801	233.5
[M]-	540.14911	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.15584

229.7

[M+Na]+

563.13778

235.2

[M-H]-

539.14128

244.3

[M+NH4]+

558.18238

237.5

[M+K]+

579.11172

229.2

[M+H-H2O]+

523.14582

220.9

[M+HCOO]-

585.14676

239.4

[M+CH3COO]-

599.16241

237.0

[M+Na-2H]-

561.12323

224.2

[M]+

540.14801

233.5

[M]-

540.14911

233.5

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

Chembl210049

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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