Chembl3526660 (C19H21N3O8S2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)OS(=O)(=O)O)N=C1COC3=CC=C(C=C3)CC(C(=O)N)S(=O)(=O)C

InChI

InChI=1S/C19H21N3O8S2/c1-22-16-10-14(30-32(26,27)28)7-8-15(16)21-18(22)11-29-13-5-3-12(4-6-13)9-17(19(20)23)31(2,24)25/h3-8,10,17H,9,11H2,1-2H3,(H2,20,23)(H,26,27,28)

InChIKey

YASNNRCADKAICW-UHFFFAOYSA-N

Compound name

[2-[[4-(3-amino-2-methylsulfonyl-3-oxopropyl)phenoxy]methyl]-3-methylbenzimidazol-5-yl] hydrogen sulfate

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]+	484.084276	208.8
[M+Na]+	506.066218	215.7
[M-H]-	482.069724	212.2
[M+NH4]+	501.110823	215.2
[M+K]+	522.040158	211.8
[M+H-H2O]+	466.074260	202.0
[M+HCOO]-	528.075201	216.4
[M+CH3COO]-	542.090851	230.4
[M+Na-2H]-	504.051666	211.9
[M]+	483.07645142	218.0
[M]-	483.07754858	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.084276

208.8

[M+Na]+

506.066218

215.7

[M-H]-

482.069724

212.2

[M+NH4]+

501.110823

215.2

[M+K]+

522.040158

211.8

[M+H-H2O]+

466.074260

202.0

[M+HCOO]-

528.075201

216.4

[M+CH3COO]-

542.090851

230.4

[M+Na-2H]-

504.051666

211.9

[M]+

483.07645142

218.0

[M]-

483.07754858

218.0

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

Chembl3526660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe