CID 503272

Chembl53855

Structural Information

Molecular Formula
C20H18O6
SMILES
C[C@H]1[C@@H](C(=O)C2=C(O1)C(=C(C(=C2O)C)OC)C=O)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H18O6/c1-10-16(22)15-18(24)14(17(23)12-7-5-4-6-8-12)11(2)26-20(15)13(9-21)19(10)25-3/h4-9,11,14,22H,1-3H3/t11-,14+/m0/s1
InChIKey
XOYBHGIKQQOETF-SMDDNHRTSA-N
Compound name
(2S,3R)-3-benzoyl-5-hydroxy-7-methoxy-2,6-dimethyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.11035 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.117626 179.3
[M+Na]+ 377.099568 188.4
[M-H]- 353.103074 187.1
[M+NH4]+ 372.144173 191.6
[M+K]+ 393.073508 186.2
[M+H-H2O]+ 337.107610 171.4
[M+HCOO]- 399.108551 196.6
[M+CH3COO]- 413.124201 216.4
[M+Na-2H]- 375.085016 180.1
[M]+ 354.10980142 183.9
[M]- 354.11089858 183.9
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

No patent data available for this compound.