CID 172828

71550-60-2

Structural Information

Molecular Formula
C16H22O8
SMILES
CC(C)C(C(C)(C)COC(=O)C=CC(=O)O)OC(=O)C=CC(=O)O
InChI
InChI=1S/C16H22O8/c1-10(2)15(24-14(22)8-6-12(19)20)16(3,4)9-23-13(21)7-5-11(17)18/h5-8,10,15H,9H2,1-4H3,(H,17,18)(H,19,20)
InChIKey
GCGQUKLVRVNKGW-UHFFFAOYSA-N
Compound name
4-[3-(3-carboxyprop-2-enoyloxy)-2,2,4-trimethylpentoxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.13147 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13875 175.7
[M+Na]+ 365.12069 183.8
[M+NH4]+ 360.16529 185.9
[M+K]+ 381.09463 180.3
[M-H]- 341.12419 181.3
[M+Na-2H]- 363.10614 171.0
[M]+ 342.13092 181.0
[M]- 342.13202 181.0
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.