CID 14018792

5-methoxyhinokinin

Structural Information

Molecular Formula
C21H20O7
SMILES
COC1=CC(=CC2=C1OCO2)CC3C(COC3=O)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C21H20O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15H,4-5,9-11H2,1H3
InChIKey
GDOAQHHMFNQXLJ-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1209 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12818 184.5
[M+Na]+ 407.11012 192.3
[M-H]- 383.11362 199.5
[M+NH4]+ 402.15472 196.5
[M+K]+ 423.08406 194.7
[M+H-H2O]+ 367.11816 182.8
[M+HCOO]- 429.11910 200.4
[M+CH3COO]- 443.13475 196.6
[M+Na-2H]- 405.09557 184.3
[M]+ 384.12035 192.1
[M]- 384.12145 192.1
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.