CID 21290548

Gamma-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)benzenebutanoic acid

Structural Information

Molecular Formula
C19H20O6
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)C(CCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C19H20O6/c1-11-15(17(23)19(25-3)18(24-2)16(11)22)13(9-10-14(20)21)12-7-5-4-6-8-12/h4-8,13H,9-10H2,1-3H3,(H,20,21)
InChIKey
LTZWZLMNYYAVLP-UHFFFAOYSA-N
Compound name
4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

344.12598 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13326 178.6
[M+Na]+ 367.11520 190.5
[M+NH4]+ 362.15980 183.5
[M+K]+ 383.08914 185.8
[M-H]- 343.11870 179.9
[M+Na-2H]- 365.10065 182.8
[M]+ 344.12543 180.4
[M]- 344.12653 180.4
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