CID 3000466

1-(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)OC[C@@H]2C(C([C@@H](O2)N3C4=CC(=C(C=C4NC3=S)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(45)36-24)29-28(44-32(40)21-14-8-3-9-15-21)27(43-31(39)20-12-6-2-7-13-20)26(42-29)18-41-30(38)19-10-4-1-5-11-19/h1-17,26-29H,18H2,(H,36,45)/t26-,27?,28?,29-/m1/s1
InChIKey
HPBHVISVCOZWEP-OZYBFXSCSA-N
Compound name
[(2R,5R)-3,4-dibenzoyloxy-5-(5,6-dichloro-2-sulfanylidene-3H-benzimidazol-1-yl)oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.0681 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.07538 248.7
[M+Na]+ 685.05732 255.7
[M-H]- 661.06082 262.9
[M+NH4]+ 680.10192 250.0
[M+K]+ 701.03126 251.5
[M+H-H2O]+ 645.06536 240.2
[M+HCOO]- 707.06630 250.4
[M+CH3COO]- 721.08195 254.3
[M+Na-2H]- 683.04277 241.2
[M]+ 662.06755 259.5
[M]- 662.06865 259.5
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.