CID 464524

Nevirapin 4-substituted deriv. 4d

Structural Information

Molecular Formula
C22H20N4O2
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)COCC5=CC=CC=C5
InChI
InChI=1S/C22H20N4O2/c27-22-18-7-4-11-23-20(18)26(17-8-9-17)21-19(25-22)16(10-12-24-21)14-28-13-15-5-2-1-3-6-15/h1-7,10-12,17H,8-9,13-14H2,(H,25,27)
InChIKey
QNNJBKMUOFJXHX-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(phenylmethoxymethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.15863 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16591 198.5
[M+Na]+ 395.14785 207.4
[M-H]- 371.15135 204.0
[M+NH4]+ 390.19245 201.5
[M+K]+ 411.12179 202.9
[M+H-H2O]+ 355.15589 186.9
[M+HCOO]- 417.15683 212.1
[M+CH3COO]- 431.17248 205.4
[M+Na-2H]- 393.13330 202.5
[M]+ 372.15808 197.4
[M]- 372.15918 197.4
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.