CID 10758814

[(1r,2r,5r,6r)-2,5,6-trihydroxy-2-[(1r)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-5-methyl-cyclohexyl] acetate

Structural Information

Molecular Formula
C17H30O6
SMILES
CC(=CCC[C@](C)([C@]1(CC[C@@]([C@@H]([C@H]1OC(=O)C)O)(C)O)O)O)C
InChI
InChI=1S/C17H30O6/c1-11(2)7-6-8-16(5,21)17(22)10-9-15(4,20)13(19)14(17)23-12(3)18/h7,13-14,19-22H,6,8-10H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1
InChIKey
KNFIGEXUOBWKSE-WRQOLXDDSA-N
Compound name
[(1R,2R,5R,6R)-2,5,6-trihydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclohexyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.20422 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.21150 176.6
[M+Na]+ 353.19344 180.7
[M-H]- 329.19694 174.0
[M+NH4]+ 348.23804 192.1
[M+K]+ 369.16738 179.0
[M+H-H2O]+ 313.20148 174.5
[M+HCOO]- 375.20242 186.1
[M+CH3COO]- 389.21807 201.6
[M+Na-2H]- 351.17889 176.4
[M]+ 330.20367 175.5
[M]- 330.20477 175.5
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

No patent data available for this compound.