CID 464546

Nevirapin 4-substituted deriv. 4aa

Structural Information

Molecular Formula
C21H18N4O2
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CC5=CC=CC=C5O
InChI
InChI=1S/C21H18N4O2/c26-17-6-2-1-4-13(17)12-14-9-11-23-20-18(14)24-21(27)16-5-3-10-22-19(16)25(20)15-7-8-15/h1-6,9-11,15,26H,7-8,12H2,(H,24,27)
InChIKey
SNEUVPRZHPSNON-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-[(2-hydroxyphenyl)methyl]-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

358.14297 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15025 194.6
[M+Na]+ 381.13219 204.4
[M-H]- 357.13569 199.6
[M+NH4]+ 376.17679 197.8
[M+K]+ 397.10613 199.5
[M+H-H2O]+ 341.14023 183.8
[M+HCOO]- 403.14117 207.2
[M+CH3COO]- 417.15682 201.7
[M+Na-2H]- 379.11764 198.2
[M]+ 358.14242 192.3
[M]- 358.14352 192.3
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.