CID 464523

Nevirapin 4-substituted deriv. 4c

Structural Information

Molecular Formula
C21H18N4O2
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)COC5=CC=CC=C5
InChI
InChI=1S/C21H18N4O2/c26-21-17-7-4-11-22-19(17)25(15-8-9-15)20-18(24-21)14(10-12-23-20)13-27-16-5-2-1-3-6-16/h1-7,10-12,15H,8-9,13H2,(H,24,26)
InChIKey
VRBHUDBHNQMOJO-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(phenoxymethyl)-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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15025 194.8
[M+Na]+ 381.13219 204.1
[M-H]- 357.13569 200.5
[M+NH4]+ 376.17679 198.2
[M+K]+ 397.10613 199.7
[M+H-H2O]+ 341.14023 183.3
[M+HCOO]- 403.14117 208.7
[M+CH3COO]- 417.15682 202.0
[M+Na-2H]- 379.11764 199.2
[M]+ 358.14242 193.4
[M]- 358.14352 193.4
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.