CID 172827

71550-59-9

Structural Information

Molecular Formula
C18H24O10
SMILES
CC(C)(COC(=O)C=CC(=O)O)COC(=O)C(C)(C)COC(=O)C=CC(=O)O
InChI
InChI=1S/C18H24O10/c1-17(2,9-26-14(23)7-5-12(19)20)10-28-16(25)18(3,4)11-27-15(24)8-6-13(21)22/h5-8H,9-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKey
HJYGBXXJBRVGTH-UHFFFAOYSA-N
Compound name
4-[3-[3-(3-carboxyprop-2-enoyloxy)-2,2-dimethylpropanoyl]oxy-2,2-dimethylpropoxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.13693 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14421 186.1
[M+Na]+ 423.12615 193.5
[M-H]- 399.12965 193.4
[M+NH4]+ 418.17075 197.8
[M+K]+ 439.10009 189.2
[M+H-H2O]+ 383.13419 185.9
[M+HCOO]- 445.13513 194.6
[M+CH3COO]- 459.15078 214.4
[M+Na-2H]- 421.11160 180.0
[M]+ 400.13638 189.1
[M]- 400.13748 189.1
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.