CID 596540

Leiocinol

Structural Information

Molecular Formula
C21H20O6
SMILES
CC1(C=CC2=C3C(=CC(=C2O1)O)CC(CO3)C4=CC5=C(C=C4O)OCO5)C
InChI
InChI=1S/C21H20O6/c1-21(2)4-3-13-19-11(6-16(23)20(13)27-21)5-12(9-24-19)14-7-17-18(8-15(14)22)26-10-25-17/h3-4,6-8,12,22-23H,5,9-10H2,1-2H3
InChIKey
HBYGTSDXCJSMRY-UHFFFAOYSA-N
Compound name
3-(6-hydroxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.12598 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 184.5
[M+Na]+ 391.11520 193.6
[M-H]- 367.11870 194.3
[M+NH4]+ 386.15980 197.0
[M+K]+ 407.08914 193.6
[M+H-H2O]+ 351.12324 177.8
[M+HCOO]- 413.12418 194.5
[M+CH3COO]- 427.13983 195.1
[M+Na-2H]- 389.10065 189.2
[M]+ 368.12543 187.7
[M]- 368.12653 187.7
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.