PubChemLite - Chembl209673 (C30H34N2O7S)

Structural Information

Molecular Formula

SMILES

COC1=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/C30H34N2O7S/c1-36-25-12-14-27(38-3)29(18-25)40(34,35)31-22-7-6-8-23(17-22)32-19-21(16-30(32)33)20-11-13-26(37-2)28(15-20)39-24-9-4-5-10-24/h6-8,11-15,17-18,21,24,31H,4-5,9-10,16,19H2,1-3H3/t21-/m0/s1

InChIKey

MPWFFQJJNUOJHK-NRFANRHFSA-N

Compound name

N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2,5-dimethoxybenzenesulfonamide

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]+	567.21598	233.4
[M+Na]+	589.19792	237.0
[M-H]-	565.20142	247.9
[M+NH4]+	584.24252	238.9
[M+K]+	605.17186	233.7
[M+H-H2O]+	549.20596	224.1
[M+HCOO]-	611.20690	247.2
[M+CH3COO]-	625.22255	251.2
[M+Na-2H]-	587.18337	228.2
[M]+	566.20815	238.4
[M]-	566.20925	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.21598

233.4

[M+Na]+

589.19792

237.0

[M-H]-

565.20142

247.9

[M+NH4]+

584.24252

238.9

[M+K]+

605.17186

233.7

[M+H-H2O]+

549.20596

224.1

[M+HCOO]-

611.20690

247.2

[M+CH3COO]-

625.22255

251.2

[M+Na-2H]-

587.18337

228.2

[M]+

566.20815

238.4

[M]-

566.20925

238.4

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

Chembl209673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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