CID 55641

Brn 4620148

Structural Information

Molecular Formula
C36H42N2O5
SMILES
CC(=O)C1=C(C=CC(=C1)OCC(CN2CCC(=CC2)C3=CC=CC=C3)O)OCC(CN4CCC(=CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C36H42N2O5/c1-27(39)35-22-34(42-25-32(40)23-37-18-14-30(15-19-37)28-8-4-2-5-9-28)12-13-36(35)43-26-33(41)24-38-20-16-31(17-21-38)29-10-6-3-7-11-29/h2-14,16,22,32-33,40-41H,15,17-21,23-26H2,1H3
InChIKey
MUQNLEBTKABPCT-UHFFFAOYSA-N
Compound name
1-[2,5-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 242.0
[M+Na]+ 605.29862 238.7
[M-H]- 581.30212 248.7
[M+NH4]+ 600.34322 238.1
[M+K]+ 621.27256 232.8
[M+H-H2O]+ 565.30666 226.5
[M+HCOO]- 627.30760 248.3
[M+CH3COO]- 641.32325 253.5
[M+Na-2H]- 603.28407 235.6
[M]+ 582.30885 237.2
[M]- 582.30995 237.2
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.