CID 464528

Nevirapin 4-substituted deriv. 4h

Structural Information

Molecular Formula
C21H18N4OS
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CSC5=CC=CC=C5
InChI
InChI=1S/C21H18N4OS/c26-21-17-7-4-11-22-19(17)25(15-8-9-15)20-18(24-21)14(10-12-23-20)13-27-16-5-2-1-3-6-16/h1-7,10-12,15H,8-9,13H2,(H,24,26)
InChIKey
UVEOQKOAQWOPQF-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(phenylsulfanylmethyl)-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

374.12012 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12740 193.3
[M+Na]+ 397.10934 202.5
[M-H]- 373.11284 198.6
[M+NH4]+ 392.15394 196.9
[M+K]+ 413.08328 197.7
[M+H-H2O]+ 357.11738 183.0
[M+HCOO]- 419.11832 203.0
[M+CH3COO]- 433.13397 200.3
[M+Na-2H]- 395.09479 195.7
[M]+ 374.11957 192.6
[M]- 374.12067 192.6
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.