CID 469862

2-benzylthio naptho[2,3-d]-imidazole nucleoside

Structural Information

Molecular Formula
C23H20Cl2N2O4S
SMILES
C1=CC=C(C=C1)CSC2=NC3=C(N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C=C5C=C(C(=CC5=C3)Cl)Cl
InChI
InChI=1S/C23H20Cl2N2O4S/c24-15-6-13-8-17-18(9-14(13)7-16(15)25)27(22-21(30)20(29)19(10-28)31-22)23(26-17)32-11-12-4-2-1-3-5-12/h1-9,19-22,28-30H,10-11H2/t19-,20-,21-,22-/m1/s1
InChIKey
JDLXXNLMKBGJOS-GXRSIYKFSA-N
Compound name
(2R,3R,4S,5R)-2-(2-benzylsulfanyl-6,7-dichlorobenzo[f]benzimidazol-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.0521 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.05938 210.7
[M+Na]+ 513.04132 222.5
[M-H]- 489.04482 218.0
[M+NH4]+ 508.08592 220.9
[M+K]+ 529.01526 215.5
[M+H-H2O]+ 473.04936 205.6
[M+HCOO]- 535.05030 211.8
[M+CH3COO]- 549.06595 219.3
[M+Na-2H]- 511.02677 206.7
[M]+ 490.05155 219.7
[M]- 490.05265 219.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.