CID 101786869

5-(3,4,5-trihydroxyphenyl)pentanoic acid

Structural Information

Molecular Formula
C11H14O5
SMILES
C1=C(C=C(C(=C1O)O)O)CCCCC(=O)O
InChI
InChI=1S/C11H14O5/c12-8-5-7(6-9(13)11(8)16)3-1-2-4-10(14)15/h5-6,12-13,16H,1-4H2,(H,14,15)
InChIKey
MASHJJSDLKLZLA-UHFFFAOYSA-N
Compound name
5-(3,4,5-trihydroxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

226.08412 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09140 148.1
[M+Na]+ 249.07334 155.3
[M-H]- 225.07684 146.8
[M+NH4]+ 244.11794 163.8
[M+K]+ 265.04728 152.2
[M+H-H2O]+ 209.08138 142.8
[M+HCOO]- 271.08232 166.1
[M+CH3COO]- 285.09797 181.5
[M+Na-2H]- 247.05879 149.9
[M]+ 226.08357 148.3
[M]- 226.08467 148.3
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

patents stripe