CID 464529

Nevirapin 4-substituted deriv. 4i

Structural Information

Molecular Formula
C22H20N4OS
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CSCC5=CC=CC=C5
InChI
InChI=1S/C22H20N4OS/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
GLCAGPUNLNSDPT-UHFFFAOYSA-N
Compound name
7-(benzylsulfanylmethyl)-2-cyclopropyl-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

388.13577 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14305 196.9
[M+Na]+ 411.12499 205.6
[M-H]- 387.12849 202.0
[M+NH4]+ 406.16959 199.9
[M+K]+ 427.09893 200.7
[M+H-H2O]+ 371.13303 186.3
[M+HCOO]- 433.13397 206.3
[M+CH3COO]- 447.14962 203.4
[M+Na-2H]- 409.11044 198.9
[M]+ 388.13522 196.5
[M]- 388.13632 196.5
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.