CID 464532

Nevirapin 4-substituted deriv. 4l

Structural Information

Molecular Formula
C20H23N5O
SMILES
C1CCN(CC1)CC2=C3C(=NC=C2)N(C4=C(C=CC=N4)C(=O)N3)C5CC5
InChI
InChI=1S/C20H23N5O/c26-20-16-5-4-9-21-18(16)25(15-6-7-15)19-17(23-20)14(8-10-22-19)13-24-11-2-1-3-12-24/h4-5,8-10,15H,1-3,6-7,11-13H2,(H,23,26)
InChIKey
TXXOCQRFQIBPMC-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(piperidin-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

349.19025 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.19753 197.8
[M+Na]+ 372.17947 205.2
[M-H]- 348.18297 201.2
[M+NH4]+ 367.22407 200.2
[M+K]+ 388.15341 199.9
[M+H-H2O]+ 332.18751 184.7
[M+HCOO]- 394.18845 206.6
[M+CH3COO]- 408.20410 203.2
[M+Na-2H]- 370.16492 199.4
[M]+ 349.18970 191.5
[M]- 349.19080 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

literature stripe

Patent stripe

No patent data available for this compound.