CID 58822

101711-12-0

Structural Information

Molecular Formula
C22H27NO3
SMILES
CN1CCCC(C1)OC(=O)C(CCC2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C22H27NO3/c1-23-16-8-13-20(17-23)26-21(24)22(25,19-11-6-3-7-12-19)15-14-18-9-4-2-5-10-18/h2-7,9-12,20,25H,8,13-17H2,1H3
InChIKey
NSARELXWXYQLNV-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-3-yl) 2-hydroxy-2,4-diphenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1991 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.20638 186.8
[M+Na]+ 376.18832 188.6
[M-H]- 352.19182 191.9
[M+NH4]+ 371.23292 196.3
[M+K]+ 392.16226 184.1
[M+H-H2O]+ 336.19636 176.7
[M+HCOO]- 398.19730 200.7
[M+CH3COO]- 412.21295 210.1
[M+Na-2H]- 374.17377 188.7
[M]+ 353.19855 182.9
[M]- 353.19965 182.9
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.