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

4
Patents

278.11542 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.122696 162.5
[M+Na]+ 301.104638 168.3
[M-H]- 277.108144 163.1
[M+NH4]+ 296.149243 180.6
[M+K]+ 317.078578 165.5
[M+H-H2O]+ 261.112680 158.8
[M+HCOO]- 323.113621 179.3
[M+CH3COO]- 337.129271 195.6
[M+Na-2H]- 299.090086 159.1
[M]+ 278.11487142 162.3
[M]- 278.11596858 162.3
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