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]+ 311.15025 182.4
[M+Na]+ 333.13219 192.2
[M-H]- 309.13569 185.7
[M+NH4]+ 328.17679 188.3
[M+K]+ 349.10613 188.6
[M+H-H2O]+ 293.14023 171.8
[M+HCOO]- 355.14117 196.3
[M+CH3COO]- 369.15682 190.6
[M+Na-2H]- 331.11764 186.7
[M]+ 310.14242 182.4
[M]- 310.14352 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.