CID 165368633

Chebi:192817

Structural Information

Molecular Formula
C17H16O6
SMILES
COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C(=C(C=C3O2)OC)O)O
InChI
InChI=1S/C17H16O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-6,8,12,19-20H,7H2,1-2H3/t12-/m0/s1
InChIKey
MFNNBYIVJIVZFM-LBPRGKRZSA-N
Compound name
(2S)-5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0947 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 169.2
[M+Na]+ 339.08392 178.1
[M-H]- 315.08742 175.7
[M+NH4]+ 334.12852 182.4
[M+K]+ 355.05786 176.2
[M+H-H2O]+ 299.09196 161.6
[M+HCOO]- 361.09290 186.7
[M+CH3COO]- 375.10855 204.3
[M+Na-2H]- 337.06937 172.9
[M]+ 316.09415 172.6
[M]- 316.09525 172.6
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.