PubChemLite - Bdbm1497 (C24H26N2O5S2)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CSC=N5)O

InChI

InChI=1S/C24H26N2O5S2/c27-23-18-8-3-1-2-4-9-19(18)31-24(28)22(23)21(15-10-11-15)16-6-5-7-17(12-16)26-33(29,30)20-13-32-14-25-20/h5-7,12-15,21,26-27H,1-4,8-11H2

InChIKey

BTSZECOXOABUSQ-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide

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]+	487.13561	168.1
[M+Na]+	509.11755	172.6
[M-H]-	485.12105	172.9
[M+NH4]+	504.16215	169.7
[M+K]+	525.09149	171.4
[M+H-H2O]+	469.12559	164.7
[M+HCOO]-	531.12653	171.7
[M+CH3COO]-	545.14218	171.2
[M+Na-2H]-	507.10300	167.4
[M]+	486.12778	169.9
[M]-	486.12888	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.13561

168.1

[M+Na]+

509.11755

172.6

[M-H]-

485.12105

172.9

[M+NH4]+

504.16215

169.7

[M+K]+

525.09149

171.4

[M+H-H2O]+

469.12559

164.7

[M+HCOO]-

531.12653

171.7

[M+CH3COO]-

545.14218

171.2

[M+Na-2H]-

507.10300

167.4

[M]+

486.12778

169.9

[M]-

486.12888

169.9

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

Bdbm1497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe