PubChemLite - 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]+	484.08428	208.8
[M+Na]+	506.06622	215.7
[M-H]-	482.06972	212.2
[M+NH4]+	501.11082	215.2
[M+K]+	522.04016	211.8
[M+H-H2O]+	466.07426	202.0
[M+HCOO]-	528.07520	216.4
[M+CH3COO]-	542.09085	230.4
[M+Na-2H]-	504.05167	211.9
[M]+	483.07645	218.0
[M]-	483.07755	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.08428

208.8

[M+Na]+

506.06622

215.7

[M-H]-

482.06972

212.2

[M+NH4]+

501.11082

215.2

[M+K]+

522.04016

211.8

[M+H-H2O]+

466.07426

202.0

[M+HCOO]-

528.07520

216.4

[M+CH3COO]-

542.09085

230.4

[M+Na-2H]-

504.05167

211.9

[M]+

483.07645

218.0

[M]-

483.07755

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