CID 464554

Nevirapin 4-substituted deriv. 7c

Structural Information

Molecular Formula
C19H20N4O3
SMILES
CCOC(=O)CCC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
InChI
InChI=1S/C19H20N4O3/c1-2-26-15(24)8-5-12-9-11-21-18-16(12)22-19(25)14-4-3-10-20-17(14)23(18)13-6-7-13/h3-4,9-11,13H,2,5-8H2,1H3,(H,22,25)
InChIKey
YFLAKSNEPYHQSB-UHFFFAOYSA-N
Compound name
ethyl 3-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.15353 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16081 191.9
[M+Na]+ 375.14275 200.6
[M-H]- 351.14625 195.0
[M+NH4]+ 370.18735 196.0
[M+K]+ 391.11669 197.3
[M+H-H2O]+ 335.15079 181.2
[M+HCOO]- 397.15173 204.5
[M+CH3COO]- 411.16738 199.1
[M+Na-2H]- 373.12820 194.4
[M]+ 352.15298 192.6
[M]- 352.15408 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.