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]+ 291.14385 166.3
[M+Na]+ 313.12579 169.7
[M-H]- 289.12929 164.4
[M+NH4]+ 308.17039 180.7
[M+K]+ 329.09973 171.6
[M+H-H2O]+ 273.13383 160.5
[M+HCOO]- 335.13477 182.7
[M+CH3COO]- 349.15042 200.5
[M+Na-2H]- 311.11124 162.3
[M]+ 290.13602 172.4
[M]- 290.13712 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.