CID 86289774

1355681-99-0

Structural Information

Molecular Formula
C14H26O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1
InChIKey
DJYKCDSAKUJQRP-FMCLSXCISA-N
Compound name
8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

290.17294 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18022 169.0
[M+Na]+ 313.16216 172.2
[M-H]- 289.16566 167.9
[M+NH4]+ 308.20676 181.2
[M+K]+ 329.13610 171.2
[M+H-H2O]+ 273.17020 162.7
[M+HCOO]- 335.17114 182.4
[M+CH3COO]- 349.18679 196.4
[M+Na-2H]- 311.14761 168.1
[M]+ 290.17239 170.0
[M]- 290.17349 170.0
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