PubChemLite - Chembl209086 (C29H32N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1S(=O)(=O)NC2=CC(=CC=C2)N3C[C@H](CC3=O)C4=CC(=C(C=C4)OC)OC5CCCC5

InChI

InChI=1S/C29H32N2O5S/c1-20-8-3-6-13-28(20)37(33,34)30-23-9-7-10-24(18-23)31-19-22(17-29(31)32)21-14-15-26(35-2)27(16-21)36-25-11-4-5-12-25/h3,6-10,13-16,18,22,25,30H,4-5,11-12,17,19H2,1-2H3/t22-/m0/s1

InChIKey

FWNLBXRIZBBDCE-QFIPXVFZSA-N

Compound name

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]+	521.21048	224.9
[M+Na]+	543.19242	229.3
[M-H]-	519.19592	239.4
[M+NH4]+	538.23702	232.5
[M+K]+	559.16636	224.2
[M+H-H2O]+	503.20046	215.7
[M+HCOO]-	565.20140	238.9
[M+CH3COO]-	579.21705	242.7
[M+Na-2H]-	541.17787	219.6
[M]+	520.20265	226.6
[M]-	520.20375	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.21048

224.9

[M+Na]+

543.19242

229.3

[M-H]-

519.19592

239.4

[M+NH4]+

538.23702

232.5

[M+K]+

559.16636

224.2

[M+H-H2O]+

503.20046

215.7

[M+HCOO]-

565.20140

238.9

[M+CH3COO]-

579.21705

242.7

[M+Na-2H]-

541.17787

219.6

[M]+

520.20265

226.6

[M]-

520.20375

226.6

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

Chembl209086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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