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]+ 355.11763 179.3
[M+Na]+ 377.09957 188.4
[M-H]- 353.10307 187.1
[M+NH4]+ 372.14417 191.6
[M+K]+ 393.07351 186.2
[M+H-H2O]+ 337.10761 171.4
[M+HCOO]- 399.10855 196.6
[M+CH3COO]- 413.12420 216.4
[M+Na-2H]- 375.08502 180.1
[M]+ 354.10980 183.9
[M]- 354.11090 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.