CID 132472342

(3r)-hydroxybutanoate pentamer

Structural Information

Molecular Formula
C20H32O11
SMILES
C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O
InChI
InChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23)/t11-,12-,13-,14-,15-/m1/s1
InChIKey
REGBMADJTTZONK-KJWHEZOQSA-N
Compound name
(3R)-3-[(3R)-3-[(3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoyl]oxybutanoyl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.19446 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.20174 213.4
[M+Na]+ 471.18368 214.3
[M+NH4]+ 466.22828 222.5
[M+K]+ 487.15762 214.5
[M-H]- 447.18718 217.5
[M+Na-2H]- 469.16913 220.8
[M]+ 448.19391 215.2
[M]- 448.19501 215.2
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.