CID 442879

Hinokinin

Structural Information

Molecular Formula
C20H18O6
SMILES
C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
InChIKey
DDWGQGZPYDSYEL-LSDHHAIUSA-N
Compound name
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

60
References

107
Patents

354.11035 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11763 177.0
[M+Na]+ 377.09957 184.7
[M-H]- 353.10307 191.7
[M+NH4]+ 372.14417 190.0
[M+K]+ 393.07351 186.6
[M+H-H2O]+ 337.10761 175.2
[M+HCOO]- 399.10855 193.1
[M+CH3COO]- 413.12420 189.3
[M+Na-2H]- 375.08502 177.6
[M]+ 354.10980 182.5
[M]- 354.11090 182.5
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

patents stripe