CID 146047135

Chembl4595118

Structural Information

Molecular Formula
C15H18NO3
SMILES
CC1=[N+](C=CC(=C1O)O)[C@H](CC2=CC=CC=C2)CO
InChI
InChI=1S/C15H17NO3/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12/h2-8,13,17,19H,9-10H2,1H3/p+1/t13-/m1/s1
InChIKey
FAYRGKKCBATAET-CYBMUJFWSA-O
Compound name
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.12866 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13594 158.8
[M+Na]+ 283.11788 174.1
[M+NH4]+ 278.16248 166.8
[M+K]+ 299.09182 168.8
[M-H]- 259.12138 162.8
[M+Na-2H]- 281.10333 166.7
[M]+ 260.12811 162.4
[M]- 260.12921 162.4
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.