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]+ 318.20638 178.4
[M+Na]+ 340.18832 180.6
[M-H]- 316.19182 180.8
[M+NH4]+ 335.23292 190.2
[M+K]+ 356.16226 177.3
[M+H-H2O]+ 300.19636 170.3
[M+HCOO]- 362.19730 191.4
[M+CH3COO]- 376.21295 204.5
[M+Na-2H]- 338.17377 178.4
[M]+ 317.19855 175.1
[M]- 317.19965 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.