CID 5494441

(3r)-hydroxybutanoate trimer

Structural Information

Molecular Formula
C12H20O7
SMILES
C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O
InChI
InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1
InChIKey
CWLWBMWELZSMPG-IWSPIJDZSA-N
Compound name
(3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

276.1209 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.12818 162.2
[M+Na]+ 299.11012 165.4
[M-H]- 275.11362 159.0
[M+NH4]+ 294.15472 176.3
[M+K]+ 315.08406 166.8
[M+H-H2O]+ 259.11816 156.7
[M+HCOO]- 321.11910 177.4
[M+CH3COO]- 335.13475 195.9
[M+Na-2H]- 297.09557 158.2
[M]+ 276.12035 166.1
[M]- 276.12145 166.1
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

patents stripe