CID 455415

S 2-(2,3,5-tri-o-benzoyl-.beta.d-ribofuranosyl)-2-mercapto-5,6-dichlorobenzimidazole

Structural Information

Molecular Formula
C33H24Cl2N2O7S
SMILES
C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)SC3=NC4=CC(=C(C=C4N3)Cl)Cl)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C33H24Cl2N2O7S/c34-22-16-24-25(17-23(22)35)37-33(36-24)45-32-28(44-31(40)21-14-8-3-9-15-21)27(43-30(39)20-12-6-2-7-13-20)26(42-32)18-41-29(38)19-10-4-1-5-11-19/h1-17,26-28,32H,18H2,(H,36,37)
InChIKey
DRITVYBQEUQPLY-UHFFFAOYSA-N
Compound name
[3,4-dibenzoyloxy-5-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.0681 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.07538 247.0
[M+Na]+ 685.05732 253.1
[M-H]- 661.06082 260.9
[M+NH4]+ 680.10192 248.1
[M+K]+ 701.03126 249.3
[M+H-H2O]+ 645.06536 238.3
[M+HCOO]- 707.06630 248.7
[M+CH3COO]- 721.08195 252.4
[M+Na-2H]- 683.04277 240.3
[M]+ 662.06755 258.0
[M]- 662.06865 258.0
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.