CID 470069

1-(5-deoxy-.alpha.-l-lyxofuranosyl)-5,6-dichloro-2-(isopropylamino)benzimidazole

Structural Information

Molecular Formula
C15H19Cl2N3O3
SMILES
C[C@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2NC(C)C)Cl)Cl)O)O
InChI
InChI=1S/C15H19Cl2N3O3/c1-6(2)18-15-19-10-4-8(16)9(17)5-11(10)20(15)14-13(22)12(21)7(3)23-14/h4-7,12-14,21-22H,1-3H3,(H,18,19)/t7-,12+,13+,14+/m0/s1
InChIKey
GPYBOLOBRYEJBV-MBQMLJSQSA-N
Compound name
(2R,3R,4S,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

359.08035 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.08763 183.5
[M+Na]+ 382.06957 194.4
[M-H]- 358.07307 187.4
[M+NH4]+ 377.11417 197.6
[M+K]+ 398.04351 189.0
[M+H-H2O]+ 342.07761 178.0
[M+HCOO]- 404.07855 191.4
[M+CH3COO]- 418.09420 193.8
[M+Na-2H]- 380.05502 180.5
[M]+ 359.07980 188.7
[M]- 359.08090 188.7
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.