CID 44257526

2'-o-methylsepiol

Structural Information

Molecular Formula
C17H16O5
SMILES
COC1=C(C(=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2)OC)O
InChI
InChI=1S/C17H16O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3
InChIKey
PYXRJDSEUPSUBK-UHFFFAOYSA-N
Compound name
3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.09976 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 166.6
[M+Na]+ 323.08898 175.6
[M-H]- 299.09248 173.2
[M+NH4]+ 318.13358 180.5
[M+K]+ 339.06292 173.3
[M+H-H2O]+ 283.09702 159.0
[M+HCOO]- 345.09796 185.3
[M+CH3COO]- 359.11361 200.9
[M+Na-2H]- 321.07443 171.8
[M]+ 300.09921 170.3
[M]- 300.10031 170.3
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

No patent data available for this compound.