CID 51037069

Furaprevir

Structural Information

Molecular Formula
C47H56N6O10S
SMILES
CC(C)OC1=CC=C(C=C1)C2=NC3=C(C(=N2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)NS(=O)(=O)C8(CC8)C)OC9=CC=CC=C93
InChI
InChI=1S/C47H56N6O10S/c1-28(2)60-32-21-19-29(20-22-32)40-49-38-34-16-11-12-18-37(34)63-39(38)42(50-40)61-33-25-36-41(54)51-47(44(56)52-64(58,59)46(3)23-24-46)26-30(47)13-7-5-4-6-8-17-35(43(55)53(36)27-33)48-45(57)62-31-14-9-10-15-31/h7,11-13,16,18-22,28,30-31,33,35-36H,4-6,8-10,14-15,17,23-27H2,1-3H3,(H,48,57)(H,51,54)(H,52,56)/b13-7-/t30-,33-,35+,36+,47-/m1/s1
InChIKey
GZRNOYTVBWWFLJ-NTPALUMKSA-N
Compound name
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

896.37787 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.38515 297.2
[M+Na]+ 919.36709 301.0
[M+NH4]+ 914.41169 299.4
[M+K]+ 935.34103 300.5
[M-H]- 895.37059 295.8
[M+Na-2H]- 917.35254 302.5
[M]+ 896.37732 298.5
[M]- 896.37842 298.5
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