CID 169502176

Darunavir metabolite/verapamil metabolite d-715/pr-22

Structural Information

Molecular Formula
C25H34N2O4
SMILES
CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)O
InChI
InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-10-22(29-3)21(28)16-20)12-6-13-27-14-11-19-7-9-23(30-4)24(15-19)31-5/h7-10,15-16,18,27-28H,6,11-14H2,1-5H3
InChIKey
VAUMWVGUBVPENJ-UHFFFAOYSA-N
Compound name
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-hydroxy-4-methoxyphenyl)-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.25186 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.25914 204.2
[M+Na]+ 449.24108 214.0
[M+NH4]+ 444.28568 205.8
[M+K]+ 465.21502 204.6
[M-H]- 425.24458 199.2
[M+Na-2H]- 447.22653 206.0
[M]+ 426.25131 203.3
[M]- 426.25241 203.3
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.