CID 454894

Ghl.pd_mitscher_leg0.247

Structural Information

Molecular Formula
C18H16O6
SMILES
COC1=CC2=C(C=C1)C3C(CO2)C4=C(O3)C=CC(=C4C(=O)OC)O
InChI
InChI=1S/C18H16O6/c1-21-9-3-4-10-14(7-9)23-8-11-15-13(24-17(10)11)6-5-12(19)16(15)18(20)22-2/h3-7,11,17,19H,8H2,1-2H3
InChIKey
JTZAZOAPHYPCNJ-UHFFFAOYSA-N
Compound name
methyl 8-hydroxy-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0947 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 171.0
[M+Na]+ 351.08392 179.9
[M-H]- 327.08742 177.8
[M+NH4]+ 346.12852 186.8
[M+K]+ 367.05786 179.2
[M+H-H2O]+ 311.09196 165.0
[M+HCOO]- 373.09290 186.4
[M+CH3COO]- 387.10855 182.8
[M+Na-2H]- 349.06937 175.6
[M]+ 328.09415 176.8
[M]- 328.09525 176.8
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.