CID 464564

Nevirapin 2,4-disubstituted deriv. 12c

Structural Information

Molecular Formula
C17H18N4O4
SMILES
CCN1C2=C(C(=CC(=O)N2)C3OCCCO3)NC(=O)C4=C1N=CC=C4
InChI
InChI=1S/C17H18N4O4/c1-2-21-14-10(5-3-6-18-14)16(23)20-13-11(9-12(22)19-15(13)21)17-24-7-4-8-25-17/h3,5-6,9,17H,2,4,7-8H2,1H3,(H,19,22)(H,20,23)
InChIKey
OYECWYMMCPIIJS-UHFFFAOYSA-N
Compound name
7-(1,3-dioxan-2-yl)-2-ethyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaene-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.1328 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14008 182.5
[M+Na]+ 365.12202 190.1
[M-H]- 341.12552 185.4
[M+NH4]+ 360.16662 187.9
[M+K]+ 381.09596 189.8
[M+H-H2O]+ 325.13006 170.9
[M+HCOO]- 387.13100 190.3
[M+CH3COO]- 401.14665 190.0
[M+Na-2H]- 363.10747 186.3
[M]+ 342.13225 177.4
[M]- 342.13335 177.4
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.