CID 6435677

Mandelic acid, alpha-(3-methyl-1-butenyl)-, 1-methyl-4-piperidyl ester, (z)-

Structural Information

Molecular Formula
C19H27NO3
SMILES
CC(C)/C=C/C(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C19H27NO3/c1-15(2)9-12-19(22,16-7-5-4-6-8-16)18(21)23-17-10-13-20(3)14-11-17/h4-9,12,15,17,22H,10-11,13-14H2,1-3H3/b12-9+
InChIKey
DMLOAPQMGJXCOJ-FMIVXFBMSA-N
Compound name
(1-methylpiperidin-4-yl) (E)-2-hydroxy-5-methyl-2-phenylhex-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1991 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.206376 178.4
[M+Na]+ 340.188318 180.6
[M-H]- 316.191824 180.8
[M+NH4]+ 335.232923 190.2
[M+K]+ 356.162258 177.3
[M+H-H2O]+ 300.196360 170.3
[M+HCOO]- 362.197301 191.4
[M+CH3COO]- 376.212951 204.5
[M+Na-2H]- 338.173766 178.4
[M]+ 317.19855142 175.1
[M]- 317.19964858 175.1
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.