CID 3061343

Brn 4579114

Structural Information

Molecular Formula
C25H29NO4
SMILES
CCC(=O)C1=CC(=C(C=C1)OCC(CN2CCC(=CC2)C3=CC=CC=C3)O)C(=O)C
InChI
InChI=1S/C25H29NO4/c1-3-24(29)21-9-10-25(23(15-21)18(2)27)30-17-22(28)16-26-13-11-20(12-14-26)19-7-5-4-6-8-19/h4-11,15,22,28H,3,12-14,16-17H2,1-2H3
InChIKey
APNZLZUZXWFGQC-UHFFFAOYSA-N
Compound name
1-[3-acetyl-4-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.20966 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.216936 200.2
[M+Na]+ 430.198878 202.5
[M-H]- 406.202384 205.7
[M+NH4]+ 425.243483 207.5
[M+K]+ 446.172818 198.0
[M+H-H2O]+ 390.206920 189.4
[M+HCOO]- 452.207861 214.4
[M+CH3COO]- 466.223511 224.4
[M+Na-2H]- 428.184326 197.0
[M]+ 407.20911142 199.6
[M]- 407.21020858 199.6
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.