CID 17413

2581-36-4

Structural Information

Molecular Formula
C17H16O6
SMILES
CC1=CC(=CC(=C1O)C(=O)O)CC2=CC(=C(C(=C2)C)O)C(=O)O
InChI
InChI=1S/C17H16O6/c1-8-3-10(6-12(14(8)18)16(20)21)5-11-4-9(2)15(19)13(7-11)17(22)23/h3-4,6-7,18-19H,5H2,1-2H3,(H,20,21)(H,22,23)
InChIKey
UPLNCYRSCVJILM-UHFFFAOYSA-N
Compound name
5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

22
Patents

316.0947 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.101976 169.1
[M+Na]+ 339.083918 177.3
[M-H]- 315.087424 171.8
[M+NH4]+ 334.128523 181.2
[M+K]+ 355.057858 173.6
[M+H-H2O]+ 299.091960 162.5
[M+HCOO]- 361.092901 185.8
[M+CH3COO]- 375.108551 202.3
[M+Na-2H]- 337.069366 167.3
[M]+ 316.09415142 170.3
[M]- 316.09524858 170.3
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