CID 464562

Nevirapin 2,4-disubstituted deriv. 12a

Structural Information

Molecular Formula
C20H18N4O2
SMILES
CCN1C2=C(C(=CC(=O)N2)CC3=CC=CC=C3)NC(=O)C4=C1N=CC=C4
InChI
InChI=1S/C20H18N4O2/c1-2-24-18-15(9-6-10-21-18)20(26)23-17-14(12-16(25)22-19(17)24)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H,22,25)(H,23,26)
InChIKey
VHUDHPWMINKUGZ-UHFFFAOYSA-N
Compound name
7-benzyl-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

346.14297 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15025 187.0
[M+Na]+ 369.13219 196.3
[M-H]- 345.13569 189.4
[M+NH4]+ 364.17679 195.2
[M+K]+ 385.10613 192.2
[M+H-H2O]+ 329.14023 176.1
[M+HCOO]- 391.14117 199.4
[M+CH3COO]- 405.15682 195.0
[M+Na-2H]- 367.11764 191.8
[M]+ 346.14242 183.1
[M]- 346.14352 183.1
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.