CID 49773361

Beclabuvir

Structural Information

Molecular Formula
C36H45N5O5S
SMILES
CN1CC2CCC(C1)N2C(=O)[C@]34C[C@H]3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8
InChI
InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
InChIKey
ZTTKEBYSXUCBSE-VSBZUFFNSA-N
Compound name
(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

50
References

1384
Patents

659.31415 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.32143 248.5
[M+Na]+ 682.30337 256.4
[M+NH4]+ 677.34797 255.2
[M+K]+ 698.27731 252.7
[M-H]- 658.30687 257.7
[M+Na-2H]- 680.28882 251.0
[M]+ 659.31360 253.7
[M]- 659.31470 253.7
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