CID 49867580

Methyl (3r)-3-{[(3r)-3-{[(3r)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate

Structural Information

Molecular Formula
C13H22O7
SMILES
C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)OC)O
InChI
InChI=1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1
InChIKey
WGAHBMKAEWUQKL-OPRDCNLKSA-N
Compound name
[(2R)-4-[(2R)-4-methoxy-4-oxobutan-2-yl]oxy-4-oxobutan-2-yl] (3R)-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.13657 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.143846 166.3
[M+Na]+ 313.125788 169.7
[M-H]- 289.129294 164.4
[M+NH4]+ 308.170393 180.7
[M+K]+ 329.099728 171.6
[M+H-H2O]+ 273.133830 160.5
[M+HCOO]- 335.134771 182.7
[M+CH3COO]- 349.150421 200.5
[M+Na-2H]- 311.111236 162.3
[M]+ 290.13602142 172.4
[M]- 290.13711858 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.