CID 44257459

Melilotocarpan b

Structural Information

Molecular Formula
C16H14O5
SMILES
COC1=C(C2=C(C=C1)C3C(CO2)C4=C(O3)C=C(C=C4)O)O
InChI
InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3
InChIKey
QDFJNOVWEADTGJ-UHFFFAOYSA-N
Compound name
3-methoxy-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

1
Patents

286.08414 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 159.4
[M+Na]+ 309.07336 169.2
[M-H]- 285.07686 165.3
[M+NH4]+ 304.11796 176.6
[M+K]+ 325.04730 167.4
[M+H-H2O]+ 269.08140 154.1
[M+HCOO]- 331.08234 174.8
[M+CH3COO]- 345.09799 171.8
[M+Na-2H]- 307.05881 165.8
[M]+ 286.08359 162.9
[M]- 286.08469 162.9
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