CID 3482905

Phytoalexin

Structural Information

Molecular Formula
C18H16O6
SMILES
COC1=CC=CC=C1C2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC
InChI
InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3
InChIKey
IHPVFYLOGNNZLA-UHFFFAOYSA-N
Compound name
9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-[1,3]dioxolo[4,5-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10635
Patents

328.0947 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 171.7
[M+Na]+ 351.08392 180.8
[M-H]- 327.08742 182.6
[M+NH4]+ 346.12852 185.6
[M+K]+ 367.05786 181.5
[M+H-H2O]+ 311.09196 165.0
[M+HCOO]- 373.09290 189.0
[M+CH3COO]- 387.10855 184.2
[M+Na-2H]- 349.06937 176.6
[M]+ 328.09415 177.8
[M]- 328.09525 177.8
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