CID 56934415

Beclabuvir

Structural Information

Molecular Formula
C36H45N5O5S
SMILES
CN1C[C@H]2CC[C@@H](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-QDFUAKMASA-N
Compound name
(8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1S,5R)-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
3
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 245.2
[M+Na]+ 682.30337 248.1
[M-H]- 658.30687 253.0
[M+NH4]+ 677.34797 247.5
[M+K]+ 698.27731 246.2
[M+H-H2O]+ 642.31141 239.7
[M+HCOO]- 704.31235 244.8
[M+CH3COO]- 718.32800 247.4
[M+Na-2H]- 680.28882 243.3
[M]+ 659.31360 248.2
[M]- 659.31470 248.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.