CID 455417

1,3-bis(.beta.-d-ribofuranosyl)-2-thio-5,6-dichlorobenzimidazole

Structural Information

Molecular Formula
C17H20Cl2N2O8S
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=S)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[C@@H]4[C@H]([C@H]([C@@H](O4)CO)O)O
InChI
InChI=1S/C17H20Cl2N2O8S/c18-5-1-7-8(2-6(5)19)21(16-14(27)12(25)10(4-23)29-16)17(30)20(7)15-13(26)11(24)9(3-22)28-15/h1-2,9-16,22-27H,3-4H2/t9-,10+,11-,12+,13-,14+,15-,16+
InChIKey
IPASPBDFXSIASI-LZCQFIEWSA-N
Compound name
5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.03174 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.03902 204.1
[M+Na]+ 505.02096 214.2
[M-H]- 481.02446 208.8
[M+NH4]+ 500.06556 212.4
[M+K]+ 520.99490 210.4
[M+H-H2O]+ 465.02900 203.7
[M+HCOO]- 527.02994 201.0
[M+CH3COO]- 541.04559 211.9
[M+Na-2H]- 503.00641 195.5
[M]+ 482.03119 211.6
[M]- 482.03229 211.6
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.