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]+ 357.15575 186.2
[M+Na]+ 379.13769 193.6
[M-H]- 355.14119 190.2
[M+NH4]+ 374.18229 191.8
[M+K]+ 395.11163 194.3
[M+H-H2O]+ 339.14573 174.2
[M+HCOO]- 401.14667 195.0
[M+CH3COO]- 415.16232 193.9
[M+Na-2H]- 377.12314 190.0
[M]+ 356.14792 183.7
[M]- 356.14902 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.