CID 464522

Nevirapin 4-substituted deriv. 4b

Structural Information

Molecular Formula
C18H18N4O2
SMILES
C=CCOCC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
InChI
InChI=1S/C18H18N4O2/c1-2-10-24-11-12-7-9-20-17-15(12)21-18(23)14-4-3-8-19-16(14)22(17)13-5-6-13/h2-4,7-9,13H,1,5-6,10-11H2,(H,21,23)
InChIKey
WIFLXEJTDWCVIH-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(prop-2-enoxymethyl)-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

322.14297 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15025 186.0
[M+Na]+ 345.13219 195.6
[M-H]- 321.13569 189.1
[M+NH4]+ 340.17679 191.3
[M+K]+ 361.10613 191.3
[M+H-H2O]+ 305.14023 175.3
[M+HCOO]- 367.14117 199.7
[M+CH3COO]- 381.15682 193.8
[M+Na-2H]- 343.11764 189.8
[M]+ 322.14242 185.7
[M]- 322.14352 185.7
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.