CID 3088964

2-furanpropanoic acid, beta-hydroxy-alpha-phenyl-, (r*,r*)-(+)-

Structural Information

Molecular Formula
C13H12O4
SMILES
C1=CC=C(C=C1)[C@H]([C@H](C2=CC=CO2)O)C(=O)O
InChI
InChI=1S/C13H12O4/c14-12(10-7-4-8-17-10)11(13(15)16)9-5-2-1-3-6-9/h1-8,11-12,14H,(H,15,16)/t11-,12+/m1/s1
InChIKey
ZFLMKKDXXLZURV-NEPJUHHUSA-N
Compound name
(2R,3R)-3-(furan-2-yl)-3-hydroxy-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.07356 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 150.9
[M+Na]+ 255.06278 156.2
[M-H]- 231.06628 155.6
[M+NH4]+ 250.10738 167.0
[M+K]+ 271.03672 155.1
[M+H-H2O]+ 215.07082 144.7
[M+HCOO]- 277.07176 170.5
[M+CH3COO]- 291.08741 183.9
[M+Na-2H]- 253.04823 153.3
[M]+ 232.07301 150.5
[M]- 232.07411 150.5
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.