CID 464555

Nevirapin 4-substituted deriv. 7d

Structural Information

Molecular Formula
C17H16N4O3
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CCC(=O)O
InChI
InChI=1S/C17H16N4O3/c22-13(23)6-3-10-7-9-19-16-14(10)20-17(24)12-2-1-8-18-15(12)21(16)11-4-5-11/h1-2,7-9,11H,3-6H2,(H,20,24)(H,22,23)
InChIKey
LRHIARXNXZJVQS-UHFFFAOYSA-N
Compound name
3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.12225 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12953 182.8
[M+Na]+ 347.11147 192.0
[M-H]- 323.11497 185.2
[M+NH4]+ 342.15607 187.4
[M+K]+ 363.08541 188.5
[M+H-H2O]+ 307.11951 172.9
[M+HCOO]- 369.12045 194.9
[M+CH3COO]- 383.13610 190.4
[M+Na-2H]- 345.09692 186.2
[M]+ 324.12170 181.6
[M]- 324.12280 181.6
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.