PubChemLite - Fbz sulfone glucoside (C21H25N3O9S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25N3O9S/c1-32-21(29)23-20-22-13-8-7-12(34(30,31)11-5-3-2-4-6-11)9-14(13)24(20)19-18(28)17(27)16(26)15(10-25)33-19/h2-9,15-20,22,25-28H,10H2,1H3,(H,23,29)

InChIKey

PQJCWVMAXDVOQU-UHFFFAOYSA-N

Compound name

methyl N-[5-(benzenesulfonyl)-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]+	496.13844	208.1
[M+Na]+	518.12038	211.3
[M-H]-	494.12388	210.3
[M+NH4]+	513.16498	210.2
[M+K]+	534.09432	208.8
[M+H-H2O]+	478.12842	201.3
[M+HCOO]-	540.12936	210.9
[M+CH3COO]-	554.14501	230.2
[M+Na-2H]-	516.10583	207.5
[M]+	495.13061	208.1
[M]-	495.13171	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.13844

208.1

[M+Na]+

518.12038

211.3

[M-H]-

494.12388

210.3

[M+NH4]+

513.16498

210.2

[M+K]+

534.09432

208.8

[M+H-H2O]+

478.12842

201.3

[M+HCOO]-

540.12936

210.9

[M+CH3COO]-

554.14501

230.2

[M+Na-2H]-

516.10583

207.5

[M]+

495.13061

208.1

[M]-

495.13171

208.1

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

Fbz sulfone glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe