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 196.0
[M+Na]+ 467.18069 205.2
[M-H]- 443.18419 197.6
[M+NH4]+ 462.22529 219.1
[M+K]+ 483.15463 199.6
[M+H-H2O]+ 427.18873 196.2
[M+HCOO]- 489.18967 197.0
[M+CH3COO]- 503.20532 223.3
[M+Na-2H]- 465.16614 196.4
[M]+ 444.19092 195.7
[M]- 444.19202 195.7
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.