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
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 174.8
[M+Na]+ 365.12069 186.2
[M-H]- 341.12419 182.2
[M+NH4]+ 360.16529 187.4
[M+K]+ 381.09463 177.7
[M+H-H2O]+ 325.12873 169.8
[M+HCOO]- 387.12967 182.7
[M+CH3COO]- 401.14532 206.3
[M+Na-2H]- 363.10614 170.7
[M]+ 342.13092 178.6
[M]- 342.13202 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.