CID 44257462

Melilotocarpan e

Structural Information

Molecular Formula
C17H16O6
SMILES
COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C(=C(C=C4)O)OC)O
InChI
InChI=1S/C17H16O6/c1-20-12-6-4-9-14-10(7-22-15(9)13(12)19)8-3-5-11(18)17(21-2)16(8)23-14/h3-6,10,14,18-19H,7H2,1-2H3
InChIKey
AHWUIMDBTDTTRI-UHFFFAOYSA-N
Compound name
3,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

316.0947 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.101976 167.4
[M+Na]+ 339.083918 177.3
[M-H]- 315.087424 173.4
[M+NH4]+ 334.128523 183.4
[M+K]+ 355.057858 176.1
[M+H-H2O]+ 299.091960 161.9
[M+HCOO]- 361.092901 182.4
[M+CH3COO]- 375.108551 179.4
[M+Na-2H]- 337.069366 172.7
[M]+ 316.09415142 173.0
[M]- 316.09524858 173.0
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.