PubChemLite - Chembl211064 (C28H28F2N2O5S)

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=C(C=CC=C4F)F)OC5CCCC5

InChI

InChI=1S/C28H28F2N2O5S/c1-36-25-13-12-18(14-26(25)37-22-8-2-3-9-22)19-15-27(33)32(17-19)21-7-4-6-20(16-21)31-38(34,35)28-23(29)10-5-11-24(28)30/h4-7,10-14,16,19,22,31H,2-3,8-9,15,17H2,1H3/t19-/m0/s1

InChIKey

RHZSDLAEHXVLHH-IBGZPJMESA-N

Compound name

N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2,6-difluorobenzenesulfonamide

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]+	543.17598	226.9
[M+Na]+	565.15792	232.6
[M-H]-	541.16142	239.1
[M+NH4]+	560.20252	233.7
[M+K]+	581.13186	226.7
[M+H-H2O]+	525.16596	216.2
[M+HCOO]-	587.16690	239.0
[M+CH3COO]-	601.18255	246.2
[M+Na-2H]-	563.14337	220.3
[M]+	542.16815	226.9
[M]-	542.16925	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.17598

226.9

[M+Na]+

565.15792

232.6

[M-H]-

541.16142

239.1

[M+NH4]+

560.20252

233.7

[M+K]+

581.13186

226.7

[M+H-H2O]+

525.16596

216.2

[M+HCOO]-

587.16690

239.0

[M+CH3COO]-

601.18255

246.2

[M+Na-2H]-

563.14337

220.3

[M]+

542.16815

226.9

[M]-

542.16925

226.9

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

Chembl211064

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe