CID 338946

58185-91-4

Structural Information

Molecular Formula
C15H18O7
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)C(=O)CCCCC(=O)O
InChI
InChI=1S/C15H18O7/c1-8-11(9(16)6-4-5-7-10(17)18)13(20)15(22-3)14(21-2)12(8)19/h4-7H2,1-3H3,(H,17,18)
InChIKey
NYCZXGXBAJEDRI-UHFFFAOYSA-N
Compound name
6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

310.10526 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11254 163.3
[M+Na]+ 333.09448 171.2
[M-H]- 309.09798 165.9
[M+NH4]+ 328.13908 177.8
[M+K]+ 349.06842 170.1
[M+H-H2O]+ 293.10252 157.3
[M+HCOO]- 355.10346 183.1
[M+CH3COO]- 369.11911 206.6
[M+Na-2H]- 331.07993 161.9
[M]+ 310.10471 170.2
[M]- 310.10581 170.2
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