CID 464558

Nevirapin 2,4-disubstituted deriv. 11c

Structural Information

Molecular Formula
C18H20N4O4
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C4OCCCO4)OC
InChI
InChI=1S/C18H20N4O4/c1-3-22-15-11(6-4-7-19-15)17(23)21-14-12(18-25-8-5-9-26-18)10-13(24-2)20-16(14)22/h4,6-7,10,18H,3,5,8-9H2,1-2H3,(H,21,23)
InChIKey
MZRQUCWCSIOHPD-UHFFFAOYSA-N
Compound name
7-(1,3-dioxan-2-yl)-2-ethyl-5-methoxy-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.14847 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.155746 186.2
[M+Na]+ 379.137688 193.6
[M-H]- 355.141194 190.2
[M+NH4]+ 374.182293 191.8
[M+K]+ 395.111628 194.3
[M+H-H2O]+ 339.145730 174.2
[M+HCOO]- 401.146671 195.0
[M+CH3COO]- 415.162321 193.9
[M+Na-2H]- 377.123136 190.0
[M]+ 356.14792142 183.7
[M]- 356.14901858 183.7
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.