CID 55642

Brn 4620971

Structural Information

Molecular Formula
C36H42N2O5
SMILES
CC(=O)C1=C(C=CC=C1OCC(CN2CCC(=CC2)C3=CC=CC=C3)O)OCC(CN4CCC(=CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C36H42N2O5/c1-27(39)36-34(42-25-32(40)23-37-19-15-30(16-20-37)28-9-4-2-5-10-28)13-8-14-35(36)43-26-33(41)24-38-21-17-31(18-22-38)29-11-6-3-7-12-29/h2-15,17,32-33,40-41H,16,18-26H2,1H3
InChIKey
IFPSGWCELGTZTE-UHFFFAOYSA-N
Compound name
1-[2,6-bis[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.3094 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.31668 247.1
[M+Na]+ 605.29862 259.7
[M+NH4]+ 600.34322 251.2
[M+K]+ 621.27256 251.5
[M-H]- 581.30212 254.5
[M+Na-2H]- 603.28407 255.3
[M]+ 582.30885 250.8
[M]- 582.30995 250.8
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.