CID 52920333

5-(3,5-dihydroxyphenyl)-4-hydroxyvaleric acid

Structural Information

Molecular Formula
C11H14O5
SMILES
C1=C(C=C(C=C1O)O)CC(CCC(=O)O)O
InChI
InChI=1S/C11H14O5/c12-8(1-2-11(15)16)3-7-4-9(13)6-10(14)5-7/h4-6,8,12-14H,1-3H2,(H,15,16)
InChIKey
QKRQBODPNMXFLS-UHFFFAOYSA-N
Compound name
5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

226.08412 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09140 148.8
[M+Na]+ 249.07334 154.8
[M-H]- 225.07684 147.1
[M+NH4]+ 244.11794 164.1
[M+K]+ 265.04728 152.1
[M+H-H2O]+ 209.08138 143.3
[M+HCOO]- 271.08232 165.8
[M+CH3COO]- 285.09797 181.1
[M+Na-2H]- 247.05879 150.0
[M]+ 226.08357 147.9
[M]- 226.08467 147.9
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.