CID 513029

5,6-dichloro-2-[(4-tert-butylbenzyl)thio]-1-.beta.-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C23H26Cl2N2O4S
SMILES
CC(C)(C)C1=CC=C(C=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/C23H26Cl2N2O4S/c1-23(2,3)13-6-4-12(5-7-13)11-32-22-26-16-8-14(24)15(25)9-17(16)27(22)21-20(30)19(29)18(10-28)31-21/h4-9,18-21,28-30H,10-11H2,1-3H3/t18-,19-,20-,21-/m1/s1
InChIKey
MBXLIYFNDKXTLW-XRXFAXGQSA-N
Compound name
(2R,3R,4S,5R)-2-[2-[(4-tert-butylphenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.09903 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.10631 217.8
[M+Na]+ 519.08825 228.3
[M-H]- 495.09175 224.2
[M+NH4]+ 514.13285 226.9
[M+K]+ 535.06219 221.8
[M+H-H2O]+ 479.09629 212.9
[M+HCOO]- 541.09723 217.3
[M+CH3COO]- 555.11288 225.6
[M+Na-2H]- 517.07370 212.1
[M]+ 496.09848 226.8
[M]- 496.09958 226.8
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.