CID 464534

Nevirapin 4-substituted deriv. 4n

Structural Information

Molecular Formula
C19H19N5O
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CC5=CCNC5
InChI
InChI=1S/C19H19N5O/c25-19-15-2-1-7-21-17(15)24(14-3-4-14)18-16(23-19)13(6-9-22-18)10-12-5-8-20-11-12/h1-2,5-7,9,14,20H,3-4,8,10-11H2,(H,23,25)
InChIKey
NSLHNWSWQSHNCB-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(2,5-dihydro-1H-pyrrol-3-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

333.15897 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16625 188.9
[M+Na]+ 356.14819 198.2
[M-H]- 332.15169 192.7
[M+NH4]+ 351.19279 193.3
[M+K]+ 372.12213 191.8
[M+H-H2O]+ 316.15623 177.4
[M+HCOO]- 378.15717 200.2
[M+CH3COO]- 392.17282 195.7
[M+Na-2H]- 354.13364 189.9
[M]+ 333.15842 184.4
[M]- 333.15952 184.4
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.