CID 176472594

2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-(prop-2-enoyloxymethyl)butanoic acid

Structural Information

Molecular Formula
C21H30O9
SMILES
CCC(COCC(CC)(COC(=O)C=C)C(=O)O)(COC(=O)C=C)COC(=O)C=C
InChI
InChI=1S/C21H30O9/c1-6-16(22)28-12-20(9-4,13-29-17(23)7-2)11-27-14-21(10-5,19(25)26)15-30-18(24)8-3/h6-8H,1-3,9-15H2,4-5H3,(H,25,26)
InChIKey
QLNYVZSFDZEIBG-UHFFFAOYSA-N
Compound name
2-[2,2-bis(prop-2-enoyloxymethyl)butoxymethyl]-2-(prop-2-enoyloxymethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.189 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.196276 194.3
[M+Na]+ 449.178218 202.3
[M-H]- 425.181724 198.7
[M+NH4]+ 444.222823 206.0
[M+K]+ 465.152158 198.8
[M+H-H2O]+ 409.186260 194.3
[M+HCOO]- 471.187201 205.5
[M+CH3COO]- 485.202851 223.5
[M+Na-2H]- 447.163666 187.5
[M]+ 426.18845142 198.3
[M]- 426.18954858 198.3
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.