CID 24834616

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

Structural Information

Molecular Formula
C22H26O6
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)C2=CC=CC(=C2)CCCCCCC(=O)O
InChI
InChI=1S/C22H26O6/c1-14-18(20(26)22(28-3)21(27-2)19(14)25)16-11-8-10-15(13-16)9-6-4-5-7-12-17(23)24/h8,10-11,13H,4-7,9,12H2,1-3H3,(H,23,24)
InChIKey
QGFAWLXRVKPXFH-UHFFFAOYSA-N
Compound name
7-[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.17294 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18022 189.9
[M+Na]+ 409.16216 196.8
[M-H]- 385.16566 195.2
[M+NH4]+ 404.20676 201.2
[M+K]+ 425.13610 193.4
[M+H-H2O]+ 369.17020 181.5
[M+HCOO]- 431.17114 209.2
[M+CH3COO]- 445.18679 222.2
[M+Na-2H]- 407.14761 187.4
[M]+ 386.17239 196.8
[M]- 386.17349 196.8
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.