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]+ 369.227156 178.5
[M+Na]+ 391.209098 187.5
[M-H]- 367.212604 180.7
[M+NH4]+ 386.253703 197.4
[M+K]+ 407.183038 183.5
[M+H-H2O]+ 351.217140 179.1
[M+HCOO]- 413.218081 178.9
[M+CH3COO]- 427.233731 186.4
[M+Na-2H]- 389.194546 181.9
[M]+ 368.21933142 179.5
[M]- 368.22042858 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.