CID 86289672

1355681-47-8

Structural Information

Molecular Formula
C14H26O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC(=O)O)O)O
InChI
InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)/t9-,10+,11-,12-,14-/m1/s1
InChIKey
HRHMWTOQBKRTTG-CYRBOEJBSA-N
Compound name
(7R)-7-[(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

49
Patents

290.17294 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18022 169.2
[M+Na]+ 313.16216 172.2
[M-H]- 289.16566 168.2
[M+NH4]+ 308.20676 181.4
[M+K]+ 329.13610 171.8
[M+H-H2O]+ 273.17020 163.2
[M+HCOO]- 335.17114 181.6
[M+CH3COO]- 349.18679 197.4
[M+Na-2H]- 311.14761 167.1
[M]+ 290.17239 169.6
[M]- 290.17349 169.6
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