PubChemLite - Bdbm1469 (C28H30N2O6S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C(=O)N)O

InChI

InChI=1S/C28H30N2O6S/c29-27(32)18-12-14-21(15-13-18)37(34,35)30-20-7-5-6-19(16-20)24(17-10-11-17)25-26(31)22-8-3-1-2-4-9-23(22)36-28(25)33/h5-7,12-17,24,30-31H,1-4,8-11H2,(H2,29,32)

InChIKey

BYLKXTBRJNXJAX-UHFFFAOYSA-N

Compound name

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

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]+	523.18971	172.2
[M+Na]+	545.17165	175.6
[M-H]-	521.17515	177.2
[M+NH4]+	540.21625	172.3
[M+K]+	561.14559	174.8
[M+H-H2O]+	505.17969	167.8
[M+HCOO]-	567.18063	177.1
[M+CH3COO]-	581.19628	174.7
[M+Na-2H]-	543.15710	171.5
[M]+	522.18188	173.1
[M]-	522.18298	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.18971

172.2

[M+Na]+

545.17165

175.6

[M-H]-

521.17515

177.2

[M+NH4]+

540.21625

172.3

[M+K]+

561.14559

174.8

[M+H-H2O]+

505.17969

167.8

[M+HCOO]-

567.18063

177.1

[M+CH3COO]-

581.19628

174.7

[M+Na-2H]-

543.15710

171.5

[M]+

522.18188

173.1

[M]-

522.18298

173.1

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

Bdbm1469

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe