CID 464531

Nevirapin 4-substituted deriv. 4k

Structural Information

Molecular Formula
C19H21N5O
SMILES
C1CCN(C1)CC2=C3C(=NC=C2)N(C4=C(C=CC=N4)C(=O)N3)C5CC5
InChI
InChI=1S/C19H21N5O/c25-19-15-4-3-8-20-17(15)24(14-5-6-14)18-16(22-19)13(7-9-21-18)12-23-10-1-2-11-23/h3-4,7-9,14H,1-2,5-6,10-12H2,(H,22,25)
InChIKey
DSXLYCCTCAHHJC-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(pyrrolidin-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

335.17462 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.18190 191.0
[M+Na]+ 358.16384 199.6
[M-H]- 334.16734 195.4
[M+NH4]+ 353.20844 195.7
[M+K]+ 374.13778 193.9
[M+H-H2O]+ 318.17188 178.8
[M+HCOO]- 380.17282 202.1
[M+CH3COO]- 394.18847 197.7
[M+Na-2H]- 356.14929 191.1
[M]+ 335.17407 186.5
[M]- 335.17517 186.5
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.