CID 513027

5,6-dichloro-2-[(3-nitrobenzyl)thio]-1-beta.-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C19H17Cl2N3O6S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CSC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl)Cl
InChI
InChI=1S/C19H17Cl2N3O6S/c20-11-5-13-14(6-12(11)21)23(18-17(27)16(26)15(7-25)30-18)19(22-13)31-8-9-2-1-3-10(4-9)24(28)29/h1-6,15-18,25-27H,7-8H2/t15-,16-,17-,18-/m1/s1
InChIKey
DWLOOMVCAGJHNX-BRSBDYLESA-N
Compound name
(2R,3R,4S,5R)-2-[5,6-dichloro-2-[(3-nitrophenyl)methylsulfanyl]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.0215 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.02878 207.4
[M+Na]+ 508.01072 215.2
[M-H]- 484.01422 213.4
[M+NH4]+ 503.05532 214.9
[M+K]+ 523.98466 205.8
[M+H-H2O]+ 468.01876 206.6
[M+HCOO]- 530.01970 210.3
[M+CH3COO]- 544.03535 220.1
[M+Na-2H]- 505.99617 205.9
[M]+ 485.02095 213.3
[M]- 485.02205 213.3
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.