CID 86289844

1355682-72-2

Structural Information

Molecular Formula
C15H28O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C15H28O7/c1-10-12(17)9-13(18)15(22-10)21-7-5-3-2-4-6-11(16)8-14(19)20/h10-13,15-18H,2-9H2,1H3,(H,19,20)/t10-,11+,12+,13+,15+/m0/s1
InChIKey
DGLIIKDKPYKHDK-KMCWBVRRSA-N
Compound name
(3R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxynonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

320.1835 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19078 176.3
[M+Na]+ 343.17272 178.2
[M-H]- 319.17622 173.6
[M+NH4]+ 338.21732 186.3
[M+K]+ 359.14666 177.4
[M+H-H2O]+ 303.18076 169.9
[M+HCOO]- 365.18170 187.0
[M+CH3COO]- 379.19735 200.5
[M+Na-2H]- 341.15817 173.4
[M]+ 320.18295 176.7
[M]- 320.18405 176.7
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