PubChemLite - Chembl2178575 (C21H19ClN4O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1C(=NN2CC3=CC(=CC=C3)NC(=O)CO)NS(=O)(=O)C4=CC=C(S4)Cl

InChI

InChI=1S/C21H19ClN4O5S2/c1-31-16-7-3-6-15-20(16)21(25-33(29,30)19-9-8-17(22)32-19)24-26(15)11-13-4-2-5-14(10-13)23-18(28)12-27/h2-10,27H,11-12H2,1H3,(H,23,28)(H,24,25)

InChIKey

JVBQEIRQUCWMTR-UHFFFAOYSA-N

Compound name

N-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]-2-hydroxyacetamide

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]+	507.05583	214.3
[M+Na]+	529.03777	223.8
[M-H]-	505.04127	222.9
[M+NH4]+	524.08237	223.7
[M+K]+	545.01171	217.2
[M+H-H2O]+	489.04581	208.6
[M+HCOO]-	551.04675	222.8
[M+CH3COO]-	565.06240	234.9
[M+Na-2H]-	527.02322	215.6
[M]+	506.04800	224.4
[M]-	506.04910	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.05583

214.3

[M+Na]+

529.03777

223.8

[M-H]-

505.04127

222.9

[M+NH4]+

524.08237

223.7

[M+K]+

545.01171

217.2

[M+H-H2O]+

489.04581

208.6

[M+HCOO]-

551.04675

222.8

[M+CH3COO]-

565.06240

234.9

[M+Na-2H]-

527.02322

215.6

[M]+

506.04800

224.4

[M]-

506.04910

224.4

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

Chembl2178575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe