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]+ 377.16081 193.8
[M+Na]+ 399.14275 202.3
[M-H]- 375.14625 196.0
[M+NH4]+ 394.18735 200.6
[M+K]+ 415.11669 198.9
[M+H-H2O]+ 359.15079 182.4
[M+HCOO]- 421.15173 206.0
[M+CH3COO]- 435.16738 201.2
[M+Na-2H]- 397.12820 198.2
[M]+ 376.15298 191.4
[M]- 376.15408 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.