CID 3070728

86819-29-6

Structural Information

Molecular Formula
C26H33NO5
SMILES
C1CCN(CC1)CC(COC2=CC=CC=C2CCC3=CC=CC=C3)OC(=O)CCC(=O)O
InChI
InChI=1S/C26H33NO5/c28-25(29)15-16-26(30)32-23(19-27-17-7-2-8-18-27)20-31-24-12-6-5-11-22(24)14-13-21-9-3-1-4-10-21/h1,3-6,9-12,23H,2,7-8,13-20H2,(H,28,29)
InChIKey
DMVQJQULWVUCHJ-UHFFFAOYSA-N
Compound name
4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

439.23587 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.24315 208.3
[M+Na]+ 462.22509 207.0
[M-H]- 438.22859 212.3
[M+NH4]+ 457.26969 213.5
[M+K]+ 478.19903 203.2
[M+H-H2O]+ 422.23313 196.7
[M+HCOO]- 484.23407 220.8
[M+CH3COO]- 498.24972 226.5
[M+Na-2H]- 460.21054 205.1
[M]+ 439.23532 207.0
[M]- 439.23642 207.0
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

patents stripe