CID 11258622

[(1r,2r,4r,8r,9r,10s,13s,16r)-16-acetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Structural Information

Molecular Formula
C24H34O6
SMILES
CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C2)O)C(=O)C4=C)OC(=O)C)C)(C)C
InChI
InChI=1S/C24H34O6/c1-12-15-7-8-16-23(6)17(22(4,5)10-9-19(23)29-13(2)25)11-18(27)24(16,20(12)28)21(15)30-14(3)26/h15-19,21,27H,1,7-11H2,2-6H3/t15-,16-,17+,18+,19+,21+,23-,24-/m0/s1
InChIKey
KTLWEZXLZPIBMV-MZNOOYHJSA-N
Compound name
[(1R,2R,4R,8R,9R,10S,13S,16R)-16-acetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.23553 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24281 195.9
[M+Na]+ 441.22475 201.4
[M-H]- 417.22825 197.9
[M+NH4]+ 436.26935 216.6
[M+K]+ 457.19869 197.6
[M+H-H2O]+ 401.23279 192.2
[M+HCOO]- 463.23373 201.1
[M+CH3COO]- 477.24938 228.7
[M+Na-2H]- 439.21020 193.6
[M]+ 418.23498 195.0
[M]- 418.23608 195.0
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.