CID 478543

2-cyclobutylamino-5,6-dichloro-1-(2-deoxy-.beta.-l-ribofuranosyl)benzimidazole

Structural Information

Molecular Formula
C16H19Cl2N3O3
SMILES
C1CC(C1)NC2=NC3=CC(=C(C=C3N2[C@@H]4C[C@H]([C@@H](O4)CO)O)Cl)Cl
InChI
InChI=1S/C16H19Cl2N3O3/c17-9-4-11-12(5-10(9)18)21(15-6-13(23)14(7-22)24-15)16(20-11)19-8-2-1-3-8/h4-5,8,13-15,22-23H,1-3,6-7H2,(H,19,20)/t13-,14+,15+/m1/s1
InChIKey
LTLWDIWVLOLOHY-ILXRZTDVSA-N
Compound name
(2S,3R,5S)-5-[5,6-dichloro-2-(cyclobutylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.08035 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.08763 174.4
[M+Na]+ 394.06957 182.4
[M-H]- 370.07307 180.1
[M+NH4]+ 389.11417 181.3
[M+K]+ 410.04351 179.6
[M+H-H2O]+ 354.07761 163.1
[M+HCOO]- 416.07855 181.7
[M+CH3COO]- 430.09420 183.9
[M+Na-2H]- 392.05502 172.9
[M]+ 371.07980 185.8
[M]- 371.08090 185.8
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.