CID 464527

Nevirapin 4-substituted deriv. 4g

Structural Information

Molecular Formula
C21H19N5O
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CNC5=CC=CC=C5
InChI
InChI=1S/C21H19N5O/c27-21-17-7-4-11-22-19(17)26(16-8-9-16)20-18(25-21)14(10-12-23-20)13-24-15-5-2-1-3-6-15/h1-7,10-12,16,24H,8-9,13H2,(H,25,27)
InChIKey
YITDREASSSCOKM-UHFFFAOYSA-N
Compound name
7-(anilinomethyl)-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

357.15897 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.16625 193.4
[M+Na]+ 380.14819 202.3
[M-H]- 356.15169 199.2
[M+NH4]+ 375.19279 196.9
[M+K]+ 396.12213 197.5
[M+H-H2O]+ 340.15623 182.0
[M+HCOO]- 402.15717 208.4
[M+CH3COO]- 416.17282 200.6
[M+Na-2H]- 378.13364 198.8
[M]+ 357.15842 190.5
[M]- 357.15952 190.5
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.