PubChemLite - Chembl380099 (C29H31ClN2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=CC(=CC=C2)N3C[C@H](CC3=O)C4=CC(=C(C=C4)OC)OC5CCCC5

InChI

InChI=1S/C29H31ClN2O5S/c1-19-25(30)11-6-12-28(19)38(34,35)31-22-7-5-8-23(17-22)32-18-21(16-29(32)33)20-13-14-26(36-2)27(15-20)37-24-9-3-4-10-24/h5-8,11-15,17,21,24,31H,3-4,9-10,16,18H2,1-2H3/t21-/m0/s1

InChIKey

BLWKBJIXUZIFEM-NRFANRHFSA-N

Compound name

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

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]+	555.17153	234.2
[M+Na]+	577.15347	240.0
[M-H]-	553.15697	249.0
[M+NH4]+	572.19807	241.7
[M+K]+	593.12741	233.9
[M+H-H2O]+	537.16151	225.5
[M+HCOO]-	599.16245	243.6
[M+CH3COO]-	613.17810	247.2
[M+Na-2H]-	575.13892	227.7
[M]+	554.16370	238.8
[M]-	554.16480	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.17153

234.2

[M+Na]+

577.15347

240.0

[M-H]-

553.15697

249.0

[M+NH4]+

572.19807

241.7

[M+K]+

593.12741

233.9

[M+H-H2O]+

537.16151

225.5

[M+HCOO]-

599.16245

243.6

[M+CH3COO]-

613.17810

247.2

[M+Na-2H]-

575.13892

227.7

[M]+

554.16370

238.8

[M]-

554.16480

238.8

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

Chembl380099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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