CID 491943

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

Structural Information

Molecular Formula
C18H19N3O4S
SMILES
C1=CC=C2C(=C1)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)SCC4=CC=CC=N4
InChI
InChI=1S/C18H19N3O4S/c22-9-14-15(23)16(24)17(25-14)21-13-7-2-1-6-12(13)20-18(21)26-10-11-5-3-4-8-19-11/h1-8,14-17,22-24H,9-10H2/t14-,15-,16-,17-/m1/s1
InChIKey
FXOIUACZYGTTJK-QBPKDAKJSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.10962 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11690 183.3
[M+Na]+ 396.09884 193.1
[M-H]- 372.10234 188.7
[M+NH4]+ 391.14344 193.9
[M+K]+ 412.07278 188.0
[M+H-H2O]+ 356.10688 176.5
[M+HCOO]- 418.10782 194.8
[M+CH3COO]- 432.12347 193.1
[M+Na-2H]- 394.08429 181.6
[M]+ 373.10907 187.5
[M]- 373.11017 187.5
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.