CID 464735

Nevirapin 4-substituted deriv. 4a

Structural Information

Molecular Formula
C17H18N4O2
SMILES
CCOCC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
InChI
InChI=1S/C17H18N4O2/c1-2-23-10-11-7-9-19-16-14(11)20-17(22)13-4-3-8-18-15(13)21(16)12-5-6-12/h3-4,7-9,12H,2,5-6,10H2,1H3,(H,20,22)
InChIKey
HTBUPNLHKMZTCK-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(ethoxymethyl)-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

310.14297 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.150246 182.4
[M+Na]+ 333.132188 192.2
[M-H]- 309.135694 185.7
[M+NH4]+ 328.176793 188.3
[M+K]+ 349.106128 188.6
[M+H-H2O]+ 293.140230 171.8
[M+HCOO]- 355.141171 196.3
[M+CH3COO]- 369.156821 190.6
[M+Na-2H]- 331.117636 186.7
[M]+ 310.14242142 182.4
[M]- 310.14351858 182.4
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.