CID 168846

Lyoniol b

Structural Information

Molecular Formula
C20H32O6
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]([C@H]3O)O)O)(C)C)(C)O)O
InChI
InChI=1S/C20H32O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,14+,15-,17+,18+,19?,20-/m0/s1
InChIKey
PEPXNJLMNKYXFN-SUYOHCKESA-N
Compound name
(2S,3R,4R,6R,8S,9S,10R,11R,14S,15R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-2,3,4,10,15-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21988 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 169.6
[M+Na]+ 391.20910 175.4
[M+NH4]+ 386.25370 182.3
[M+K]+ 407.18304 171.1
[M-H]- 367.21260 175.8
[M+Na-2H]- 389.19455 173.5
[M]+ 368.21933 173.8
[M]- 368.22043 173.8
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.