CID 464572

Nevirapin 2,4-disubstituted deriv. 13e

Structural Information

Molecular Formula
C21H20N4O3
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3CO)C4=CC(=CC=C4)OC
InChI
InChI=1S/C21H20N4O3/c1-3-25-19-16(8-5-9-22-19)21(27)24-18-14(12-26)11-17(23-20(18)25)13-6-4-7-15(10-13)28-2/h4-11,26H,3,12H2,1-2H3,(H,24,27)
InChIKey
ZNKSHDABFQKUJZ-UHFFFAOYSA-N
Compound name
2-ethyl-7-(hydroxymethyl)-5-(3-methoxyphenyl)-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

376.15353 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.160806 195.2
[M+Na]+ 399.142748 204.3
[M-H]- 375.146254 197.8
[M+NH4]+ 394.187353 202.4
[M+K]+ 415.116688 201.6
[M+H-H2O]+ 359.150790 184.0
[M+HCOO]- 421.151731 207.2
[M+CH3COO]- 435.167381 202.8
[M+Na-2H]- 397.128196 198.8
[M]+ 376.15298142 193.9
[M]- 376.15407858 193.9
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.