CID 6442698

Chembl1742446

Structural Information

Molecular Formula
C23H28N2O4
SMILES
C/C(=C/C#N)/C1=CC=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
InChI
InChI=1S/C23H28N2O4/c1-17(10-12-24)19-5-7-21(8-6-19)29-16-20(26)15-25-13-11-18-4-9-22(27-2)23(14-18)28-3/h4-10,14,20,25-26H,11,13,15-16H2,1-3H3/b17-10-
InChIKey
BMAJJBHGPUHERB-YVLHZVERSA-N
Compound name
(Z)-3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]but-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

396.2049 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 199.4
[M+Na]+ 419.19412 205.2
[M-H]- 395.19762 202.5
[M+NH4]+ 414.23872 208.0
[M+K]+ 435.16806 200.1
[M+H-H2O]+ 379.20216 183.9
[M+HCOO]- 441.20310 215.6
[M+CH3COO]- 455.21875 232.3
[M+Na-2H]- 417.17957 197.7
[M]+ 396.20435 197.8
[M]- 396.20545 197.8
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.