CID 6441800

Einecs 275-611-0

Structural Information

Molecular Formula
C16H22O8
SMILES
CC(C)C(C(C)(C)COC(=O)/C=C/C(=O)O)OC(=O)/C=C/C(=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)/b7-5+,8-6+
InChIKey
GCGQUKLVRVNKGW-KQQUZDAGSA-N
Compound name
(E)-4-[3-[(E)-3-carboxyprop-2-enoyl]oxy-2,2,4-trimethylpentoxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
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]+ 343.138746 174.8
[M+Na]+ 365.120688 186.2
[M-H]- 341.124194 182.2
[M+NH4]+ 360.165293 187.4
[M+K]+ 381.094628 177.7
[M+H-H2O]+ 325.128730 169.8
[M+HCOO]- 387.129671 182.7
[M+CH3COO]- 401.145321 206.3
[M+Na-2H]- 363.106136 170.7
[M]+ 342.13092142 178.6
[M]- 342.13201858 178.6
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

No patent data available for this compound.