CID 491944

2-[5,6-dichloro-2-(2-(2-pyridyl)ethyl)benzimidazolyl]-5-(hydroxymethyl)oxolane-3,4-diol

Structural Information

Molecular Formula
C19H19Cl2N3O4
SMILES
C1=CC=NC(=C1)CCC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl)Cl
InChI
InChI=1S/C19H19Cl2N3O4/c20-11-7-13-14(8-12(11)21)24(19-18(27)17(26)15(9-25)28-19)16(23-13)5-4-10-3-1-2-6-22-10/h1-3,6-8,15,17-19,25-27H,4-5,9H2/t15-,17-,18-,19-/m1/s1
InChIKey
KSRLRIAAZZKHSR-NXWXRZEISA-N
Compound name
(2R,3R,4S,5R)-2-[5,6-dichloro-2-(2-pyridin-2-ylethyl)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.07526 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.08254 196.1
[M+Na]+ 446.06448 206.9
[M-H]- 422.06798 200.5
[M+NH4]+ 441.10908 205.3
[M+K]+ 462.03842 200.1
[M+H-H2O]+ 406.07252 188.1
[M+HCOO]- 468.07346 201.2
[M+CH3COO]- 482.08911 204.8
[M+Na-2H]- 444.04993 192.9
[M]+ 423.07471 201.7
[M]- 423.07581 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.