PubChemLite - Beclabuvir (C36H45N5O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Beclabuvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe