PubChemLite - Chembl380175 (C30H34N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OC)S(=O)(=O)NC2=CC(=CC=C2)N3C[C@H](CC3=O)C4=CC(=C(C=C4)OC)OC5CCCC5

InChI

InChI=1S/C30H34N2O6S/c1-20-11-13-27(37-3)29(15-20)39(34,35)31-23-7-6-8-24(18-23)32-19-22(17-30(32)33)21-12-14-26(36-2)28(16-21)38-25-9-4-5-10-25/h6-8,11-16,18,22,25,31H,4-5,9-10,17,19H2,1-3H3/t22-/m0/s1

InChIKey

ABPCPPLTQHSSRR-QFIPXVFZSA-N

Compound name

N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methoxy-5-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]+	551.22103	231.5
[M+Na]+	573.20297	235.7
[M-H]-	549.20647	246.1
[M+NH4]+	568.24757	238.0
[M+K]+	589.17691	231.4
[M+H-H2O]+	533.21101	222.3
[M+HCOO]-	595.21195	245.2
[M+CH3COO]-	609.22760	249.0
[M+Na-2H]-	571.18842	225.7
[M]+	550.21320	235.3
[M]-	550.21430	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.22103

231.5

[M+Na]+

573.20297

235.7

[M-H]-

549.20647

246.1

[M+NH4]+

568.24757

238.0

[M+K]+

589.17691

231.4

[M+H-H2O]+

533.21101

222.3

[M+HCOO]-

595.21195

245.2

[M+CH3COO]-

609.22760

249.0

[M+Na-2H]-

571.18842

225.7

[M]+

550.21320

235.3

[M]-

550.21430

235.3

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

Chembl380175

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe