PubChemLite - Chembl210542 (C29H32N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC=C1)S(=O)(=O)NC2=CC(=CC=C2)N3C[C@H](CC3=O)C4=CC(=C(C=C4)OC)OC5CCCC5

InChI

InChI=1S/C29H32N2O6S/c1-35-25-11-6-12-26(18-25)38(33,34)30-22-7-5-8-23(17-22)31-19-21(16-29(31)32)20-13-14-27(36-2)28(15-20)37-24-9-3-4-10-24/h5-8,11-15,17-18,21,24,30H,3-4,9-10,16,19H2,1-2H3/t21-/m0/s1

InChIKey

BJZGRNPTRCMLEI-NRFANRHFSA-N

Compound name

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

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]+	537.20538	227.0
[M+Na]+	559.18732	230.9
[M-H]-	535.19082	241.4
[M+NH4]+	554.23192	233.7
[M+K]+	575.16126	226.7
[M+H-H2O]+	519.19536	217.7
[M+HCOO]-	581.19630	241.1
[M+CH3COO]-	595.21195	244.9
[M+Na-2H]-	557.17277	222.2
[M]+	536.19755	230.0
[M]-	536.19865	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.20538

227.0

[M+Na]+

559.18732

230.9

[M-H]-

535.19082

241.4

[M+NH4]+

554.23192

233.7

[M+K]+

575.16126

226.7

[M+H-H2O]+

519.19536

217.7

[M+HCOO]-

581.19630

241.1

[M+CH3COO]-

595.21195

244.9

[M+Na-2H]-

557.17277

222.2

[M]+

536.19755

230.0

[M]-

536.19865

230.0

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

Chembl210542

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe