PubChemLite - Chembl80494 (C31H32N2O5S)

Structural Information

Molecular Formula

SMILES

C1CC1CC(CC2CC2)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC(=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C#N)O

InChI

InChI=1S/C31H32N2O5S/c32-18-21-8-12-26(13-9-21)39(36,37)33-25-3-1-2-23(16-25)29(22-10-11-22)30-27(34)17-28(38-31(30)35)24(14-19-4-5-19)15-20-6-7-20/h1-3,8-9,12-13,16-17,19-20,22,24,29,33-34H,4-7,10-11,14-15H2

InChIKey

GDZNOQJDTRZGEW-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]benzenesulfonamide

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]+	545.21048	200.6
[M+Na]+	567.19242	211.8
[M-H]-	543.19592	212.8
[M+NH4]+	562.23702	195.7
[M+K]+	583.16636	204.4
[M+H-H2O]+	527.20046	197.5
[M+HCOO]-	589.20140	210.5
[M+CH3COO]-	603.21705	205.4
[M+Na-2H]-	565.17787	200.1
[M]+	544.20265	205.9
[M]-	544.20375	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.21048

200.6

[M+Na]+

567.19242

211.8

[M-H]-

543.19592

212.8

[M+NH4]+

562.23702

195.7

[M+K]+

583.16636

204.4

[M+H-H2O]+

527.20046

197.5

[M+HCOO]-

589.20140

210.5

[M+CH3COO]-

603.21705

205.4

[M+Na-2H]-

565.17787

200.1

[M]+

544.20265

205.9

[M]-

544.20375

205.9

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

Chembl80494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe