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

1
Patents

386.17294 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.180216 189.9
[M+Na]+ 409.162158 196.8
[M-H]- 385.165664 195.2
[M+NH4]+ 404.206763 201.2
[M+K]+ 425.136098 193.4
[M+H-H2O]+ 369.170200 181.5
[M+HCOO]- 431.171141 209.2
[M+CH3COO]- 445.186791 222.2
[M+Na-2H]- 407.147606 187.4
[M]+ 386.17239142 196.8
[M]- 386.17348858 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

patents stripe