CID 215253

2-chloro-7-keto-dihydrolyoniol-a

Structural Information

Molecular Formula
C22H33ClO7
SMILES
CC(=O)O[C@@H]1C(=O)C23C[C@H](CC[C@H]2[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4Cl)O)(C)C)O)(C)O)[C@](C3)(C)O
InChI
InChI=1S/C22H33ClO7/c1-10(24)30-17-16(26)21-8-11(19(4,27)9-21)6-7-12(21)20(5,28)14-13(23)15(25)18(2,3)22(14,17)29/h11-15,17,25,27-29H,6-9H2,1-5H3/t11-,12-,13+,14-,15-,17+,19+,20+,21?,22-/m0/s1
InChIKey
DNXIKZBSBBXKQW-SIEAAVCCSA-N
Compound name
[(3S,4R,6R,7R,8S,9R,10R,13S,14R)-7-chloro-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-2-oxo-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.19147 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.19875 176.3
[M+Na]+ 467.18069 179.2
[M+NH4]+ 462.22529 186.8
[M+K]+ 483.15463 174.2
[M-H]- 443.18419 173.1
[M+Na-2H]- 465.16614 178.0
[M]+ 444.19092 176.3
[M]- 444.19202 176.3
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.