CID 52920332

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

Structural Information

Molecular Formula
C11H14O5
SMILES
C1=CC(=C(C=C1CC(CCC(=O)O)O)O)O
InChI
InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16)
InChIKey
JDBYFCLHVYVXCX-UHFFFAOYSA-N
Compound name
5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

226.08412 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.091396 148.8
[M+Na]+ 249.073338 154.8
[M-H]- 225.076844 147.1
[M+NH4]+ 244.117943 164.1
[M+K]+ 265.047278 152.1
[M+H-H2O]+ 209.081380 143.3
[M+HCOO]- 271.082321 165.8
[M+CH3COO]- 285.097971 181.1
[M+Na-2H]- 247.058786 150.0
[M]+ 226.08357142 147.9
[M]- 226.08466858 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

literature stripe

Patent stripe

patents stripe