CID 464535

Nevirapin 4-substituted deriv. 4o

Structural Information

Molecular Formula
C18H16N6O
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CN5C=CN=C5
InChI
InChI=1S/C18H16N6O/c25-18-14-2-1-6-20-16(14)24(13-3-4-13)17-15(22-18)12(5-7-21-17)10-23-9-8-19-11-23/h1-2,5-9,11,13H,3-4,10H2,(H,22,25)
InChIKey
LKWYDUUACJAWLJ-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(imidazol-1-ylmethyl)-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

332.13855 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14583 193.4
[M+Na]+ 355.12777 204.4
[M-H]- 331.13127 197.4
[M+NH4]+ 350.17237 197.2
[M+K]+ 371.10171 198.1
[M+H-H2O]+ 315.13581 180.6
[M+HCOO]- 377.13675 206.2
[M+CH3COO]- 391.15240 200.6
[M+Na-2H]- 353.11322 195.3
[M]+ 332.13800 191.5
[M]- 332.13910 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.