CID 464567

Nevirapin 2,4-disubstituted deriv. 12g

Structural Information

Molecular Formula
C20H18N4O3
SMILES
CCN1C2=C(C(=CC(=O)N2)COC3=CC=CC=C3)NC(=O)C4=C1N=CC=C4
InChI
InChI=1S/C20H18N4O3/c1-2-24-18-15(9-6-10-21-18)20(26)23-17-13(11-16(25)22-19(17)24)12-27-14-7-4-3-5-8-14/h3-11H,2,12H2,1H3,(H,22,25)(H,23,26)
InChIKey
QOSHBJOPHDZCQP-UHFFFAOYSA-N
Compound name
2-ethyl-7-(phenoxymethyl)-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

362.13788 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14516 189.6
[M+Na]+ 385.12710 198.6
[M-H]- 361.13060 192.1
[M+NH4]+ 380.17170 197.1
[M+K]+ 401.10104 195.4
[M+H-H2O]+ 345.13514 178.5
[M+HCOO]- 407.13608 202.2
[M+CH3COO]- 421.15173 197.5
[M+Na-2H]- 383.11255 194.5
[M]+ 362.13733 187.0
[M]- 362.13843 187.0
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.