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

12
References

13
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 177.6
[M+Na]+ 355.17272 180.1
[M-H]- 331.17622 178.6
[M+NH4]+ 350.21732 187.5
[M+K]+ 371.14666 179.7
[M+H-H2O]+ 315.18076 171.6
[M+HCOO]- 377.18170 185.0
[M+CH3COO]- 391.19735 205.3
[M+Na-2H]- 353.15817 172.1
[M]+ 332.18295 173.1
[M]- 332.18405 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.