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 178.5
[M+Na]+ 391.20910 187.5
[M-H]- 367.21260 180.7
[M+NH4]+ 386.25370 197.4
[M+K]+ 407.18304 183.5
[M+H-H2O]+ 351.21714 179.1
[M+HCOO]- 413.21808 178.9
[M+CH3COO]- 427.23373 186.4
[M+Na-2H]- 389.19455 181.9
[M]+ 368.21933 179.5
[M]- 368.22043 179.5
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.