CID 5459971

(r)-3-[(r)-3-hydroxybutanoyloxy]butanoate

Structural Information

Molecular Formula
C8H14O5
SMILES
C[C@H](CC(=O)O[C@H](C)CC(=O)O)O
InChI
InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1
InChIKey
RILHUWWTCSDPAN-PHDIDXHHSA-N
Compound name
(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

190.08412 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.091396 141.4
[M+Na]+ 213.073338 146.6
[M-H]- 189.076844 138.8
[M+NH4]+ 208.117943 159.3
[M+K]+ 229.047278 147.2
[M+H-H2O]+ 173.081380 136.7
[M+HCOO]- 235.082321 159.2
[M+CH3COO]- 249.097971 179.2
[M+Na-2H]- 211.058786 141.4
[M]+ 190.08357142 142.8
[M]- 190.08466858 142.8
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