CID 464569

Nevirapin 2,4-disubstituted deriv. 13b

Structural Information

Molecular Formula
C28H26N4O3
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3COCC4=CC=CC=C4)C5=CC(=CC=C5)OC
InChI
InChI=1S/C28H26N4O3/c1-3-32-26-23(13-8-14-29-26)28(33)31-25-21(18-35-17-19-9-5-4-6-10-19)16-24(30-27(25)32)20-11-7-12-22(15-20)34-2/h4-16H,3,17-18H2,1-2H3,(H,31,33)
InChIKey
CCZHKUFGPAZRPI-UHFFFAOYSA-N
Compound name
2-ethyl-5-(3-methoxyphenyl)-7-(phenylmethoxymethyl)-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

466.2005 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.20778 221.8
[M+Na]+ 489.18972 229.3
[M-H]- 465.19322 227.6
[M+NH4]+ 484.23432 225.2
[M+K]+ 505.16366 225.5
[M+H-H2O]+ 449.19776 208.1
[M+HCOO]- 511.19870 233.6
[M+CH3COO]- 525.21435 227.6
[M+Na-2H]- 487.17517 224.2
[M]+ 466.19995 221.2
[M]- 466.20105 221.2
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.