CID 102355766

Ns00006386

Structural Information

Molecular Formula
C25H34N2O4
SMILES
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)O)(C#N)C2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-9-21(28)24(16-20)31-5)12-6-13-27(3)14-11-19-7-10-23(30-4)22(29)15-19/h7-10,15-16,18,28-29H,6,11-14H2,1-5H3
InChIKey
XXGJFJLJYXJACN-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3-methoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.25186 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.25914 209.4
[M+Na]+ 449.24108 214.9
[M-H]- 425.24458 212.7
[M+NH4]+ 444.28568 217.2
[M+K]+ 465.21502 211.1
[M+H-H2O]+ 409.24912 194.4
[M+HCOO]- 471.25006 223.3
[M+CH3COO]- 485.26571 240.4
[M+Na-2H]- 447.22653 206.9
[M]+ 426.25131 209.0
[M]- 426.25241 209.0
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.