CID 90238777

Schembl15821172

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
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 208.6
[M+Na]+ 449.24108 214.5
[M-H]- 425.24458 211.9
[M+NH4]+ 444.28568 216.6
[M+K]+ 465.21502 210.1
[M+H-H2O]+ 409.24912 193.4
[M+HCOO]- 471.25006 223.5
[M+CH3COO]- 485.26571 239.6
[M+Na-2H]- 447.22653 207.3
[M]+ 426.25131 208.8
[M]- 426.25241 208.8
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

patents stripe