CID 442670

Cajanol

Structural Information

Molecular Formula
C17H16O6
SMILES
COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=C(C=C3)O)OC)O
InChI
InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3
InChIKey
RYYWWFXWFMYKJM-UHFFFAOYSA-N
Compound name
5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

21
Patents

316.0947 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 169.9
[M+Na]+ 339.08392 184.0
[M+NH4]+ 334.12852 176.7
[M+K]+ 355.05786 178.6
[M-H]- 315.08742 174.2
[M+Na-2H]- 337.06937 174.7
[M]+ 316.09415 173.1
[M]- 316.09525 173.1
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

patents stripe