CID 21290548

103186-08-9

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

14
Patents

344.12598 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.133256 176.4
[M+Na]+ 367.115198 183.5
[M-H]- 343.118704 182.1
[M+NH4]+ 362.159803 189.1
[M+K]+ 383.089138 181.2
[M+H-H2O]+ 327.123240 168.6
[M+HCOO]- 389.124181 195.8
[M+CH3COO]- 403.139831 213.0
[M+Na-2H]- 365.100646 175.0
[M]+ 344.12543142 181.3
[M]- 344.12652858 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