PubChemLite - 3-cis-hydroxyglibenclamide (C23H28ClN3O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)N[C@H]3CCC[C@H](C3)O

InChI

InChI=1S/C23H28ClN3O6S/c1-33-21-10-7-16(24)13-20(21)22(29)25-12-11-15-5-8-19(9-6-15)34(31,32)27-23(30)26-17-3-2-4-18(28)14-17/h5-10,13,17-18,28H,2-4,11-12,14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18+/m0/s1

InChIKey

VFBAJFAMXTVSQA-ZWKOTPCHSA-N

Compound name

5-chloro-N-[2-[4-[[(1S,3R)-3-hydroxycyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-2-methoxybenzamide

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]+	510.14601	213.5
[M+Na]+	532.12795	215.0
[M-H]-	508.13145	220.3
[M+NH4]+	527.17255	218.8
[M+K]+	548.10189	210.2
[M+H-H2O]+	492.13599	205.1
[M+HCOO]-	554.13693	222.2
[M+CH3COO]-	568.15258	241.6
[M+Na-2H]-	530.11340	213.4
[M]+	509.13818	215.1
[M]-	509.13928	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.14601

213.5

[M+Na]+

532.12795

215.0

[M-H]-

508.13145

220.3

[M+NH4]+

527.17255

218.8

[M+K]+

548.10189

210.2

[M+H-H2O]+

492.13599

205.1

[M+HCOO]-

554.13693

222.2

[M+CH3COO]-

568.15258

241.6

[M+Na-2H]-

530.11340

213.4

[M]+

509.13818

215.1

[M]-

509.13928

215.1

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

3-cis-hydroxyglibenclamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe