CID 5742899

5h-2,11a-ethanobenzo[5,6]cyclodec[1,2-b]oxirene-5,12-dione, 4-(acetyloxy)dodecahydro-11-hydroxy-5a,9,9-trimethyl-13-methylene-, (1as,2s,4s,5ar,9ar,11r)-

Structural Information

Molecular Formula
C22H30O6
SMILES
CC(=O)O[C@H]1C[C@@H]2[C@H]3C(O3)([C@@H](C[C@H]4[C@](C1=O)(CCCC4(C)C)C)O)C(=O)C2=C
InChI
InChI=1S/C22H30O6/c1-11-13-9-14(27-12(2)23)18(26)21(5)8-6-7-20(3,4)15(21)10-16(24)22(17(11)25)19(13)28-22/h13-16,19,24H,1,6-10H2,2-5H3/t13-,14-,15+,16+,19-,21+,22?/m0/s1
InChIKey
SGVAXGGRQGLXKO-YLONHKAXSA-N
Compound name
[(2R,4R,9R,11S,13S,14S)-2-hydroxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.20422 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.21150 183.6
[M+Na]+ 413.19344 192.4
[M-H]- 389.19694 186.9
[M+NH4]+ 408.23804 196.6
[M+K]+ 429.16738 191.4
[M+H-H2O]+ 373.20148 185.5
[M+HCOO]- 435.20242 190.2
[M+CH3COO]- 449.21807 220.0
[M+Na-2H]- 411.17889 183.3
[M]+ 390.20367 185.7
[M]- 390.20477 185.7
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.