Chembl3527594 (C19H21N3O7S2)

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)C

InChI

InChI=1S/C19H21N3O7S2/c1-22-16-10-14(29-31(25,26)27)7-8-15(16)21-18(22)11-28-13-5-3-12(4-6-13)9-17(19(20)23)30(2)24/h3-8,10,17H,9,11H2,1-2H3,(H2,20,23)(H,25,26,27)

InChIKey

MKMUGVAPJFANJQ-UHFFFAOYSA-N

Compound name

[2-[[4-(3-amino-2-methylsulfinyl-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]+	468.089376	204.0
[M+Na]+	490.071318	210.8
[M-H]-	466.074824	207.4
[M+NH4]+	485.115923	211.3
[M+K]+	506.045258	206.6
[M+H-H2O]+	450.079360	197.1
[M+HCOO]-	512.080301	211.8
[M+CH3COO]-	526.095951	229.2
[M+Na-2H]-	488.056766	204.4
[M]+	467.08155142	212.7
[M]-	467.08264858	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.089376

204.0

[M+Na]+

490.071318

210.8

[M-H]-

466.074824

207.4

[M+NH4]+

485.115923

211.3

[M+K]+

506.045258

206.6

[M+H-H2O]+

450.079360

197.1

[M+HCOO]-

512.080301

211.8

[M+CH3COO]-

526.095951

229.2

[M+Na-2H]-

488.056766

204.4

[M]+

467.08155142

212.7

[M]-

467.08264858

212.7

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

Chembl3527594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe