CID 491945

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

Structural Information

Molecular Formula
C18H17Cl2N3O4S
SMILES
C1=CC=NC(=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/C18H17Cl2N3O4S/c19-10-5-12-13(6-11(10)20)23(17-16(26)15(25)14(7-24)27-17)18(22-12)28-8-9-3-1-2-4-21-9/h1-6,14-17,24-26H,7-8H2/t14-,15-,16-,17-/m1/s1
InChIKey
HBPMULPYLHFCAO-QBPKDAKJSA-N
Compound name
(2R,3R,4S,5R)-2-[5,6-dichloro-2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.03168 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.03896 196.5
[M+Na]+ 464.02090 208.2
[M-H]- 440.02440 201.7
[M+NH4]+ 459.06550 206.1
[M+K]+ 479.99484 201.8
[M+H-H2O]+ 424.02894 190.7
[M+HCOO]- 486.02988 198.0
[M+CH3COO]- 500.04553 205.5
[M+Na-2H]- 462.00635 192.2
[M]+ 441.03113 204.3
[M]- 441.03223 204.3
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.