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]+ 408.21694 200.2
[M+Na]+ 430.19888 202.5
[M-H]- 406.20238 205.7
[M+NH4]+ 425.24348 207.5
[M+K]+ 446.17282 198.0
[M+H-H2O]+ 390.20692 189.4
[M+HCOO]- 452.20786 214.4
[M+CH3COO]- 466.22351 224.4
[M+Na-2H]- 428.18433 197.0
[M]+ 407.20911 199.6
[M]- 407.21021 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.