CID 464557

Nevirapin 2,4-disubstituted deriv. 11b

Structural Information

Molecular Formula
C22H22N4O3
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3COCC4=CC=CC=C4)OC
InChI
InChI=1S/C22H22N4O3/c1-3-26-20-17(10-7-11-23-20)22(27)25-19-16(12-18(28-2)24-21(19)26)14-29-13-15-8-5-4-6-9-15/h4-12H,3,13-14H2,1-2H3,(H,25,27)
InChIKey
QYRLJXBYEAJCNW-UHFFFAOYSA-N
Compound name
2-ethyl-5-methoxy-7-(phenylmethoxymethyl)-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

390.1692 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17648 197.8
[M+Na]+ 413.15842 206.0
[M-H]- 389.16192 201.1
[M+NH4]+ 408.20302 204.8
[M+K]+ 429.13236 203.6
[M+H-H2O]+ 373.16646 185.9
[M+HCOO]- 435.16740 210.9
[M+CH3COO]- 449.18305 205.4
[M+Na-2H]- 411.14387 202.1
[M]+ 390.16865 198.0
[M]- 390.16975 198.0
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.