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 176.4
[M+Na]+ 367.11520 183.5
[M-H]- 343.11870 182.1
[M+NH4]+ 362.15980 189.1
[M+K]+ 383.08914 181.2
[M+H-H2O]+ 327.12324 168.6
[M+HCOO]- 389.12418 195.8
[M+CH3COO]- 403.13983 213.0
[M+Na-2H]- 365.10065 175.0
[M]+ 344.12543 181.3
[M]- 344.12653 181.3
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