CID 101786869

5-(3,4,5-trihydroxyphenyl)valeric 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

literature stripe

Patent stripe

patents stripe