CID 86289776

1355682-05-1

Structural Information

Molecular Formula
C16H30O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C16H30O6/c1-12-13(17)11-14(18)16(22-12)21-10-8-6-4-2-3-5-7-9-15(19)20/h12-14,16-18H,2-11H2,1H3,(H,19,20)/t12-,13+,14+,16+/m0/s1
InChIKey
KRXDKQWKJIZPMU-DSJMHWKBSA-N
Compound name
10-[(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

22
Patents

318.20422 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.21150 177.9
[M+Na]+ 341.19344 180.3
[M-H]- 317.19694 176.5
[M+NH4]+ 336.23804 189.0
[M+K]+ 357.16738 178.9
[M+H-H2O]+ 301.20148 171.3
[M+HCOO]- 363.20242 190.7
[M+CH3COO]- 377.21807 202.3
[M+Na-2H]- 339.17889 176.1
[M]+ 318.20367 179.7
[M]- 318.20477 179.7
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