CID 183838

107551-97-3

Structural Information

Molecular Formula
C16H28O7
SMILES
CC1CCC(C(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(C)C
InChI
InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9?,10?,11-,12-,13+,14-,16+/m0/s1
InChIKey
CLJGMBYGTHRUNF-SHLVDPONSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

34
Patents

332.1835 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.19078 176.9
[M+Na]+ 355.17272 183.0
[M+NH4]+ 350.21732 180.6
[M+K]+ 371.14666 182.3
[M-H]- 331.17622 177.0
[M+Na-2H]- 353.15817 174.6
[M]+ 332.18295 177.1
[M]- 332.18405 177.1
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