PubChemLite - Chembl211137 (C28H29FN2O5S)

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=C4F)OC5CCCC5

InChI

InChI=1S/C28H29FN2O5S/c1-35-25-14-13-19(15-26(25)36-23-9-2-3-10-23)20-16-28(32)31(18-20)22-8-6-7-21(17-22)30-37(33,34)27-12-5-4-11-24(27)29/h4-8,11-15,17,20,23,30H,2-3,9-10,16,18H2,1H3/t20-/m0/s1

InChIKey

ZXVMWANVYLYMAJ-FQEVSTJZSA-N

Compound name

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

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]+	525.18538	223.6
[M+Na]+	547.16732	228.5
[M-H]-	523.17082	236.9
[M+NH4]+	542.21192	231.0
[M+K]+	563.14126	223.0
[M+H-H2O]+	507.17536	213.6
[M+HCOO]-	569.17630	236.9
[M+CH3COO]-	583.19195	242.4
[M+Na-2H]-	545.15277	218.2
[M]+	524.17755	224.1
[M]-	524.17865	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.18538

223.6

[M+Na]+

547.16732

228.5

[M-H]-

523.17082

236.9

[M+NH4]+

542.21192

231.0

[M+K]+

563.14126

223.0

[M+H-H2O]+

507.17536

213.6

[M+HCOO]-

569.17630

236.9

[M+CH3COO]-

583.19195

242.4

[M+Na-2H]-

545.15277

218.2

[M]+

524.17755

224.1

[M]-

524.17865

224.1

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

Chembl211137

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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