CID 5327613

Nevirapin 4-substituted deriv. 6b

Structural Information

Molecular Formula
C22H18N4O
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)/C=C/C5=CC=CC=C5
InChI
InChI=1S/C22H18N4O/c27-22-18-7-4-13-23-20(18)26(17-10-11-17)21-19(25-22)16(12-14-24-21)9-8-15-5-2-1-3-6-15/h1-9,12-14,17H,10-11H2,(H,25,27)/b9-8+
InChIKey
PXIHWTCYZMFDOH-CMDGGOBGSA-N
Compound name
2-cyclopropyl-7-[(E)-2-phenylethenyl]-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

354.14807 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15535 195.5
[M+Na]+ 377.13729 205.0
[M-H]- 353.14079 201.1
[M+NH4]+ 372.18189 199.2
[M+K]+ 393.11123 199.3
[M+H-H2O]+ 337.14533 184.1
[M+HCOO]- 399.14627 209.2
[M+CH3COO]- 413.16192 202.6
[M+Na-2H]- 375.12274 199.4
[M]+ 354.14752 192.5
[M]- 354.14862 192.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.