PubChemLite - Oxfbz glucoside (C21H25N3O8S)

Structural Information

Molecular Formula

SMILES

COC(=O)NC1NC2=C(N1C3C(C(C(C(O3)CO)O)O)O)C=C(C=C2)S(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H25N3O8S/c1-31-21(29)23-20-22-13-8-7-12(33(30)11-5-3-2-4-6-11)9-14(13)24(20)19-18(28)17(27)16(26)15(10-25)32-19/h2-9,15-20,22,25-28H,10H2,1H3,(H,23,29)

InChIKey

MHIURUPBJYNAQH-UHFFFAOYSA-N

Compound name

methyl N-[5-(benzenesulfinyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydrobenzimidazol-2-yl]carbamate

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]+	480.14351	205.2
[M+Na]+	502.12545	208.2
[M-H]-	478.12895	207.3
[M+NH4]+	497.17005	208.1
[M+K]+	518.09939	205.1
[M+H-H2O]+	462.13349	197.9
[M+HCOO]-	524.13443	208.2
[M+CH3COO]-	538.15008	228.5
[M+Na-2H]-	500.11090	201.5
[M]+	479.13568	204.5
[M]-	479.13678	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14351

205.2

[M+Na]+

502.12545

208.2

[M-H]-

478.12895

207.3

[M+NH4]+

497.17005

208.1

[M+K]+

518.09939

205.1

[M+H-H2O]+

462.13349

197.9

[M+HCOO]-

524.13443

208.2

[M+CH3COO]-

538.15008

228.5

[M+Na-2H]-

500.11090

201.5

[M]+

479.13568

204.5

[M]-

479.13678

204.5

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

Oxfbz glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe