CID 54675778

2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate

Structural Information

Molecular Formula
C10H12O6
SMILES
CC(C)C(=O)/C=C\C(=C(/C(=O)O)\O)\C(=O)O
InChI
InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/b4-3-,8-6-
InChIKey
QIADQBIXDULDTJ-XYMCEGRYSA-N
Compound name
(Z)-2-hydroxy-3-[(Z)-4-methyl-3-oxopent-1-enyl]but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

228.06339 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07067 148.2
[M+Na]+ 251.05261 152.6
[M-H]- 227.05611 144.0
[M+NH4]+ 246.09721 163.4
[M+K]+ 267.02655 151.7
[M+H-H2O]+ 211.06065 143.7
[M+HCOO]- 273.06159 162.7
[M+CH3COO]- 287.07724 183.9
[M+Na-2H]- 249.03806 144.5
[M]+ 228.06284 146.5
[M]- 228.06394 146.5
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