CID 86289687

1186217-53-7

Structural Information

Molecular Formula
C16H30O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C16H30O6/c1-11(8-6-4-3-5-7-9-15(19)20)21-16-14(18)10-13(17)12(2)22-16/h11-14,16-18H,3-10H2,1-2H3,(H,19,20)/t11-,12+,13-,14-,16-/m1/s1
InChIKey
UMKVAMCFIAMCAV-JTTNIQEDSA-N
Compound name
(9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

318.20422 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.21150 178.2
[M+Na]+ 341.19344 180.4
[M-H]- 317.19694 176.9
[M+NH4]+ 336.23804 189.3
[M+K]+ 357.16738 179.6
[M+H-H2O]+ 301.20148 171.8
[M+HCOO]- 363.20242 190.0
[M+CH3COO]- 377.21807 203.3
[M+Na-2H]- 339.17889 175.1
[M]+ 318.20367 179.4
[M]- 318.20477 179.4
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