CID 6446851

2-cyclohexene-1-carboxylic acid, 2-(4-carboxy-3-methyl-1,3-butadienyl)-1,3-dimethyl-4-oxo-, (e,e)-

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1=C(C(CCC1=O)(C)C(=O)O)/C=C/C(=C/C(=O)O)/C
InChI
InChI=1S/C15H18O5/c1-9(8-13(17)18)4-5-11-10(2)12(16)6-7-15(11,3)14(19)20/h4-5,8H,6-7H2,1-3H3,(H,17,18)(H,19,20)/b5-4+,9-8+
InChIKey
HEBSGHDZJRSUDU-KQWYESAVSA-N
Compound name
2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.11542 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.122696 159.8
[M+Na]+ 301.104638 166.1
[M-H]- 277.108144 160.5
[M+NH4]+ 296.149243 176.6
[M+K]+ 317.078578 163.2
[M+H-H2O]+ 261.112680 155.8
[M+HCOO]- 323.113621 175.6
[M+CH3COO]- 337.129271 195.9
[M+Na-2H]- 299.090086 158.3
[M]+ 278.11487142 158.7
[M]- 278.11596858 158.7
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.