CID 464556

Nevirapin 2,4-disubstituted deriv. 11a

Structural Information

Molecular Formula
C21H20N4O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3CC4=CC=CC=C4)OC
InChI
InChI=1S/C21H20N4O2/c1-3-25-19-16(10-7-11-22-19)21(26)24-18-15(12-14-8-5-4-6-9-14)13-17(27-2)23-20(18)25/h4-11,13H,3,12H2,1-2H3,(H,24,26)
InChIKey
WURMFVKBGLIVHQ-UHFFFAOYSA-N
Compound name
7-benzyl-2-ethyl-5-methoxy-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.15863 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16591 191.0
[M+Na]+ 383.14785 200.0
[M-H]- 359.15135 194.4
[M+NH4]+ 378.19245 199.3
[M+K]+ 399.12179 196.8
[M+H-H2O]+ 343.15589 179.5
[M+HCOO]- 405.15683 204.3
[M+CH3COO]- 419.17248 199.2
[M+Na-2H]- 381.13330 195.7
[M]+ 360.15808 189.6
[M]- 360.15918 189.6
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.