CID 206871

Deacetyllyoniol a acetonide

Structural Information

Molecular Formula
C23H36O6
SMILES
C[C@]1(CC23C[C@@H]1CC[C@H]2[C@@]([C@@H]4[C@H]5[C@H](O5)C([C@]4([C@H]6[C@H]3OC(O6)(C)C)O)(C)C)(C)O)O
InChI
InChI=1S/C23H36O6/c1-18(2)15-13(27-15)14-21(6,25)12-8-7-11-9-22(12,10-20(11,5)24)16-17(23(14,18)26)29-19(3,4)28-16/h11-17,24-26H,7-10H2,1-6H3/t11-,12-,13-,14-,15-,16+,17+,20+,21+,22?,23-/m0/s1
InChIKey
HPQFYQHUOHFCQY-UKCOSPBMSA-N
Compound name
(2S,6R,7R,9R,11S,12S,13R,14R,17S,18R)-4,4,8,8,13,18-hexamethyl-3,5,10-trioxahexacyclo[15.2.1.01,14.02,6.07,12.09,11]icosane-7,13,18-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.2512 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.25848 180.9
[M+Na]+ 431.24042 191.0
[M-H]- 407.24392 186.9
[M+NH4]+ 426.28502 200.7
[M+K]+ 447.21436 187.2
[M+H-H2O]+ 391.24846 181.4
[M+HCOO]- 453.24940 179.6
[M+CH3COO]- 467.26505 189.5
[M+Na-2H]- 429.22587 184.4
[M]+ 408.25065 185.5
[M]- 408.25175 185.5
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.