CID 131752170

Achimilic acid

Structural Information

Molecular Formula
C15H18O5
SMILES
CC(=O)CCC(/C=C/1\C(=O)C=CC1(C)O)C(=C)C(=O)O
InChI
InChI=1S/C15H18O5/c1-9(16)4-5-11(10(2)14(18)19)8-12-13(17)6-7-15(12,3)20/h6-8,11,20H,2,4-5H2,1,3H3,(H,18,19)/b12-8+
InChIKey
ARZDSTJTDVJYCF-XYOKQWHBSA-N
Compound name
3-[(Z)-(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-2-methylidene-6-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

278.11542 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 165.5
[M+Na]+ 301.10464 171.4
[M+NH4]+ 296.14924 170.2
[M+K]+ 317.07858 169.3
[M-H]- 277.10814 161.7
[M+Na-2H]- 299.09009 165.7
[M]+ 278.11487 164.6
[M]- 278.11597 164.6
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