CID 513025

5,6-dichloro-2-[(4-methoxybenzyl)thio]-1-.beta.-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C20H20Cl2N2O5S
SMILES
COC1=CC=CC(=C1)CSC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl)Cl
InChI
InChI=1S/C20H20Cl2N2O5S/c1-28-11-4-2-3-10(5-11)9-30-20-23-14-6-12(21)13(22)7-15(14)24(20)19-18(27)17(26)16(8-25)29-19/h2-7,16-19,25-27H,8-9H2,1H3/t16-,17-,18-,19-/m1/s1
InChIKey
BCJHRMXWSZHGRF-NCXUSEDFSA-N
Compound name
(2R,3R,4S,5R)-2-[5,6-dichloro-2-[(3-methoxyphenyl)methylsulfanyl]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.047 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.05428 204.5
[M+Na]+ 493.03622 215.8
[M-H]- 469.03972 211.1
[M+NH4]+ 488.08082 214.5
[M+K]+ 509.01016 209.9
[M+H-H2O]+ 453.04426 199.6
[M+HCOO]- 515.04520 206.9
[M+CH3COO]- 529.06085 213.5
[M+Na-2H]- 491.02167 199.5
[M]+ 470.04645 214.6
[M]- 470.04755 214.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.