CID 23638289

Butyl (s)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C19H34O12
SMILES
CCCCOC(=O)C[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O
InChI
InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3/t9-,10-,11+,13-,14+,15-,16+,17+,18-,19+/m0/s1
InChIKey
MLIAQAVEASULJH-CIRMENPFSA-N
Compound name
butyl (3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

454.20502 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.21230 202.4
[M+Na]+ 477.19424 202.2
[M-H]- 453.19774 200.9
[M+NH4]+ 472.23884 204.1
[M+K]+ 493.16818 204.7
[M+H-H2O]+ 437.20228 194.8
[M+HCOO]- 499.20322 205.6
[M+CH3COO]- 513.21887 224.5
[M+Na-2H]- 475.17969 196.3
[M]+ 454.20447 203.8
[M]- 454.20557 203.8
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

No patent data available for this compound.