CID 3061348

Brn 4593340

Structural Information

Molecular Formula
C25H31NO5
SMILES
CCC(=O)C1=CC(=C(C=C1)OCC(CN2CCC(CC2)(C3=CC=CC=C3)O)O)C(=O)C
InChI
InChI=1S/C25H31NO5/c1-3-23(29)19-9-10-24(22(15-19)18(2)27)31-17-21(28)16-26-13-11-25(30,12-14-26)20-7-5-4-6-8-20/h4-10,15,21,28,30H,3,11-14,16-17H2,1-2H3
InChIKey
IUMBVXXPGRKMPL-UHFFFAOYSA-N
Compound name
1-[3-acetyl-4-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propoxy]phenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.2202 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.22748 203.9
[M+Na]+ 448.20942 205.7
[M-H]- 424.21292 208.1
[M+NH4]+ 443.25402 211.8
[M+K]+ 464.18336 202.0
[M+H-H2O]+ 408.21746 194.1
[M+HCOO]- 470.21840 215.4
[M+CH3COO]- 484.23405 224.2
[M+Na-2H]- 446.19487 200.8
[M]+ 425.21965 202.1
[M]- 425.22075 202.1
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.