CID 471355

Capravirine metabolite c23/m3

Structural Information

Molecular Formula
C20H20Cl2N4O3S
SMILES
CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)S(=O)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C20H20Cl2N4O3S/c1-12(2)18-19(30(28)16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-29-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
InChIKey
OUBYDMXMRRNJEJ-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfinyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

466.06332 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.07060 202.7
[M+Na]+ 489.05254 211.6
[M-H]- 465.05604 208.8
[M+NH4]+ 484.09714 210.4
[M+K]+ 505.02648 204.7
[M+H-H2O]+ 449.06058 194.2
[M+HCOO]- 511.06152 207.1
[M+CH3COO]- 525.07717 231.3
[M+Na-2H]- 487.03799 197.5
[M]+ 466.06277 210.5
[M]- 466.06387 210.5
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

patents stripe