CID 464545

Nevirapin 4-substituted deriv. 4z

Structural Information

Molecular Formula
C21H18N4O
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CC5=CC=CC=C5
InChI
InChI=1S/C21H18N4O/c26-21-17-7-4-11-22-19(17)25(16-8-9-16)20-18(24-21)15(10-12-23-20)13-14-5-2-1-3-6-14/h1-7,10-12,16H,8-9,13H2,(H,24,26)
InChIKey
UFLJTRYOECPADS-UHFFFAOYSA-N
Compound name
7-benzyl-2-cyclopropyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.14807 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15535 191.5
[M+Na]+ 365.13729 201.1
[M-H]- 341.14079 197.2
[M+NH4]+ 360.18189 195.7
[M+K]+ 381.11123 196.0
[M+H-H2O]+ 325.14533 180.2
[M+HCOO]- 387.14627 205.3
[M+CH3COO]- 401.16192 199.0
[M+Na-2H]- 363.12274 195.9
[M]+ 342.14752 188.9
[M]- 342.14862 188.9
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

No patent data available for this compound.