PubChemLite - 74406-03-4 (C20H25N5O5S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC(C4=CC(=C(C=C4)O)NS(=O)(=O)N)O

InChI

InChI=1S/C20H25N5O5S/c21-31(29,30)23-16-11-13(5-6-18(16)26)19(27)12-24-9-7-14(8-10-24)25-17-4-2-1-3-15(17)22-20(25)28/h1-6,11,14,19,23,26-27H,7-10,12H2,(H,22,28)(H2,21,29,30)

InChIKey

PSYRXQAMNDZSEL-UHFFFAOYSA-N

Compound name

3-[1-[2-hydroxy-2-[4-hydroxy-3-(sulfamoylamino)phenyl]ethyl]piperidin-4-yl]-2-oxo-1H-benzimidazole

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]+	448.16493	198.9
[M+Na]+	470.14687	204.3
[M-H]-	446.15037	201.7
[M+NH4]+	465.19147	203.9
[M+K]+	486.12081	197.9
[M+H-H2O]+	430.15491	190.7
[M+HCOO]-	492.15585	207.2
[M+CH3COO]-	506.17150	226.1
[M+Na-2H]-	468.13232	200.2
[M]+	447.15710	196.7
[M]-	447.15820	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.16493

198.9

[M+Na]+

470.14687

204.3

[M-H]-

446.15037

201.7

[M+NH4]+

465.19147

203.9

[M+K]+

486.12081

197.9

[M+H-H2O]+

430.15491

190.7

[M+HCOO]-

492.15585

207.2

[M+CH3COO]-

506.17150

226.1

[M+Na-2H]-

468.13232

200.2

[M]+

447.15710

196.7

[M]-

447.15820

196.7

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

74406-03-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe