CID 85861296

Tolperisone metabolite m4/m5

Structural Information

Molecular Formula
C16H23NO3
SMILES
CC(CN1CCCCC1)C(C2=CC=C(C=C2)C(=O)O)O
InChI
InChI=1S/C16H23NO3/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(8-6-13)16(19)20/h5-8,12,15,18H,2-4,9-11H2,1H3,(H,19,20)
InChIKey
GQXHANPQZCYING-UHFFFAOYSA-N
Compound name
4-(1-hydroxy-2-methyl-3-piperidin-1-ylpropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17508 166.7
[M+Na]+ 300.15702 168.6
[M-H]- 276.16052 167.8
[M+NH4]+ 295.20162 179.1
[M+K]+ 316.13096 165.7
[M+H-H2O]+ 260.16506 158.8
[M+HCOO]- 322.16600 179.6
[M+CH3COO]- 336.18165 195.8
[M+Na-2H]- 298.14247 165.6
[M]+ 277.16725 161.1
[M]- 277.16835 161.1
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.