CID 513635

(2r,3r,4s,5r)-2-(2-benzylsulfanyl-6,7-dichloro-imidazo[4,5-b]quinolin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C22H19Cl2N3O4S
SMILES
C1=CC=C(C=C1)CSC2=NC3=C(N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N=C5C=C(C(=CC5=C3)Cl)Cl
InChI
InChI=1S/C22H19Cl2N3O4S/c23-13-6-12-7-16-20(25-15(12)8-14(13)24)27(21-19(30)18(29)17(9-28)31-21)22(26-16)32-10-11-4-2-1-3-5-11/h1-8,17-19,21,28-30H,9-10H2/t17-,18-,19-,21-/m1/s1
InChIKey
IMMGXAJSQJNHFV-ANTGDGSKSA-N
Compound name
(2R,3R,4S,5R)-2-(2-benzylsulfanyl-6,7-dichloroimidazo[4,5-b]quinolin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.04733 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.05461 209.4
[M+Na]+ 514.03655 221.5
[M-H]- 490.04005 215.6
[M+NH4]+ 509.08115 218.1
[M+K]+ 530.01049 214.7
[M+H-H2O]+ 474.04459 203.5
[M+HCOO]- 536.04553 209.5
[M+CH3COO]- 550.06118 217.6
[M+Na-2H]- 512.02200 205.5
[M]+ 491.04678 218.3
[M]- 491.04788 218.3
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.