CID 464553

Nevirapin 4-substituted deriv. 7b

Structural Information

Molecular Formula
C22H20N4O
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CCC5=CC=CC=C5
InChI
InChI=1S/C22H20N4O/c27-22-18-7-4-13-23-20(18)26(17-10-11-17)21-19(25-22)16(12-14-24-21)9-8-15-5-2-1-3-6-15/h1-7,12-14,17H,8-11H2,(H,25,27)
InChIKey
CRWMEMDNEYWVLR-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(2-phenylethyl)-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

356.1637 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.17098 195.3
[M+Na]+ 379.15292 204.4
[M-H]- 355.15642 200.8
[M+NH4]+ 374.19752 198.9
[M+K]+ 395.12686 199.2
[M+H-H2O]+ 339.16096 183.8
[M+HCOO]- 401.16190 208.8
[M+CH3COO]- 415.17755 202.3
[M+Na-2H]- 377.13837 199.2
[M]+ 356.16315 192.9
[M]- 356.16425 192.9
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.