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 162.5
[M+Na]+ 301.10464 168.3
[M-H]- 277.10814 163.1
[M+NH4]+ 296.14924 180.6
[M+K]+ 317.07858 165.5
[M+H-H2O]+ 261.11268 158.8
[M+HCOO]- 323.11362 179.3
[M+CH3COO]- 337.12927 195.6
[M+Na-2H]- 299.09009 159.1
[M]+ 278.11487 162.3
[M]- 278.11597 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