CID 56640146

Dasabuvir

Structural Information

Molecular Formula
C26H27N3O5S
SMILES
CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O
InChI
InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)
InChIKey
NBRBXGKOEOGLOI-UHFFFAOYSA-N
Compound name
N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

242
References

2523
Patents

493.16714 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.17442 218.9
[M+Na]+ 516.15636 233.6
[M+NH4]+ 511.20096 223.1
[M+K]+ 532.13030 225.5
[M-H]- 492.15986 222.8
[M+Na-2H]- 514.14181 226.6
[M]+ 493.16659 222.7
[M]- 493.16769 222.7
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

patents stripe