CID 458223

6-(2-hydroxy-3-methoxybenzyl)-o-veratric acid`

Structural Information

Molecular Formula
C17H18O6
SMILES
COC1=C(C(=C(C=C1)CC2=C(C(=CC=C2)OC)O)C(=O)O)OC
InChI
InChI=1S/C17H18O6/c1-21-12-6-4-5-11(15(12)18)9-10-7-8-13(22-2)16(23-3)14(10)17(19)20/h4-8,18H,9H2,1-3H3,(H,19,20)
InChIKey
JTUZDOVZHJFUBS-UHFFFAOYSA-N
Compound name
6-[(2-hydroxy-3-methoxyphenyl)methyl]-2,3-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.11035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11763 170.1
[M+Na]+ 341.09957 178.3
[M-H]- 317.10307 175.1
[M+NH4]+ 336.14417 183.5
[M+K]+ 357.07351 176.1
[M+H-H2O]+ 301.10761 162.5
[M+HCOO]- 363.10855 190.8
[M+CH3COO]- 377.12420 204.9
[M+Na-2H]- 339.08502 171.2
[M]+ 318.10980 175.9
[M]- 318.11090 175.9
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.