PubChemLite - Chembl16629 (C28H31NO6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C28H31NO6S/c1-34-21-13-15-22(16-14-21)36(32,33)29-20-8-6-7-19(17-20)25(18-11-12-18)26-27(30)23-9-4-2-3-5-10-24(23)35-28(26)31/h6-8,13-18,25,29-30H,2-5,9-12H2,1H3

InChIKey

FHAHURNGIVLDQN-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-methoxybenzenesulfonamide

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]+	510.19448	172.2
[M+Na]+	532.17642	176.1
[M-H]-	508.17992	177.5
[M+NH4]+	527.22102	172.8
[M+K]+	548.15036	175.4
[M+H-H2O]+	492.18446	167.6
[M+HCOO]-	554.18540	177.3
[M+CH3COO]-	568.20105	175.0
[M+Na-2H]-	530.16187	171.7
[M]+	509.18665	174.1
[M]-	509.18775	174.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.19448

172.2

[M+Na]+

532.17642

176.1

[M-H]-

508.17992

177.5

[M+NH4]+

527.22102

172.8

[M+K]+

548.15036

175.4

[M+H-H2O]+

492.18446

167.6

[M+HCOO]-

554.18540

177.3

[M+CH3COO]-

568.20105

175.0

[M+Na-2H]-

530.16187

171.7

[M]+

509.18665

174.1

[M]-

509.18775

174.1

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

Chembl16629

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe