CID 11285588

Danoprevir

Structural Information

Molecular Formula
C35H46FN5O9S
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6
InChI
InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1
InChIKey
ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
Compound name
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

90
References

4152
Patents

731.30005 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.30733 232.8
[M+Na]+ 754.28927 230.7
[M-H]- 730.29277 233.9
[M+NH4]+ 749.33387 222.5
[M+K]+ 770.26321 230.2
[M+H-H2O]+ 714.29731 237.9
[M+HCOO]- 776.29825 228.4
[M+CH3COO]- 790.31390 269.3
[M+Na-2H]- 752.27472 248.8
[M]+ 731.29950 254.0
[M]- 731.30060 254.0
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