CID 462692

Chembl2075026

Structural Information

Molecular Formula
C19H20O7
SMILES
COC1C(OC2=CC(=CC(=C2C1=O)O)OC)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C19H20O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,18-20H,1-4H3
InChIKey
YMHBIMMCQPKHPJ-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

360.1209 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12818 180.6
[M+Na]+ 383.11012 189.5
[M-H]- 359.11362 188.4
[M+NH4]+ 378.15472 192.8
[M+K]+ 399.08406 189.0
[M+H-H2O]+ 343.11816 172.1
[M+HCOO]- 405.11910 198.9
[M+CH3COO]- 419.13475 216.1
[M+Na-2H]- 381.09557 183.1
[M]+ 360.12035 188.3
[M]- 360.12145 188.3
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

patents stripe