CID 464571

Nevirapin 2,4-disubstituted deriv. 13d

Structural Information

Molecular Formula
C21H18N4O3
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C=O)C4=CC(=CC=C4)OC
InChI
InChI=1S/C21H18N4O3/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/h4-12H,3H2,1-2H3,(H,24,27)
InChIKey
VUNUSYZETCBSHP-UHFFFAOYSA-N
Compound name
2-ethyl-5-(3-methoxyphenyl)-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.13788 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14516 194.0
[M+Na]+ 397.12710 203.8
[M-H]- 373.13060 197.9
[M+NH4]+ 392.17170 201.8
[M+K]+ 413.10104 201.2
[M+H-H2O]+ 357.13514 182.6
[M+HCOO]- 419.13608 207.6
[M+CH3COO]- 433.15173 202.4
[M+Na-2H]- 395.11255 198.0
[M]+ 374.13733 193.7
[M]- 374.13843 193.7
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.