CID 132967552

4-[[(3e,6s,14r,16r)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

Structural Information

Molecular Formula
C20H30O8
SMILES
C[C@@H]1C[C@@H](CCCCCCC[C@@H](C(=O)/C=C/C(=O)O1)OC(=O)CCC(=O)O)O
InChI
InChI=1S/C20H30O8/c1-14-13-15(21)7-5-3-2-4-6-8-17(16(22)9-11-19(25)27-14)28-20(26)12-10-18(23)24/h9,11,14-15,17,21H,2-8,10,12-13H2,1H3,(H,23,24)/b11-9+/t14-,15-,17+/m1/s1
InChIKey
MCGAXEIZZWCGNE-UYIHBRTKSA-N
Compound name
4-[[(3E,6S,14R,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.19406 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20134 189.5
[M+Na]+ 421.18328 191.1
[M-H]- 397.18678 189.0
[M+NH4]+ 416.22788 194.5
[M+K]+ 437.15722 191.4
[M+H-H2O]+ 381.19132 186.9
[M+HCOO]- 443.19226 199.6
[M+CH3COO]- 457.20791 208.6
[M+Na-2H]- 419.16873 184.4
[M]+ 398.19351 183.5
[M]- 398.19461 183.5
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.