CID 464563

Nevirapin 2,4-disubstituted deriv. 12b

Structural Information

Molecular Formula
C21H20N4O3
SMILES
CCN1C2=C(C(=CC(=O)N2)COCC3=CC=CC=C3)NC(=O)C4=C1N=CC=C4
InChI
InChI=1S/C21H20N4O3/c1-2-25-19-16(9-6-10-22-19)21(27)24-18-15(11-17(26)23-20(18)25)13-28-12-14-7-4-3-5-8-14/h3-11H,2,12-13H2,1H3,(H,23,26)(H,24,27)
InChIKey
WRJFIKUTCXERPD-UHFFFAOYSA-N
Compound name
2-ethyl-7-(phenylmethoxymethyl)-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

376.15353 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.160806 193.8
[M+Na]+ 399.142748 202.3
[M-H]- 375.146254 196.0
[M+NH4]+ 394.187353 200.6
[M+K]+ 415.116688 198.9
[M+H-H2O]+ 359.150790 182.4
[M+HCOO]- 421.151731 206.0
[M+CH3COO]- 435.167381 201.2
[M+Na-2H]- 397.128196 198.2
[M]+ 376.15298142 191.4
[M]- 376.15407858 191.4
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.