CID 466301

Schembl25299224

Structural Information

Molecular Formula
C20H19BrO7
SMILES
COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC(=C(C(=C3)OC)OC)OC)Br
InChI
InChI=1S/C20H19BrO7/c1-23-11-8-12(24-2)16-13(9-11)28-19(17(21)18(16)22)10-6-14(25-3)20(27-5)15(7-10)26-4/h6-9H,1-5H3
InChIKey
YVBSEDSGJAKWEJ-UHFFFAOYSA-N
Compound name
3-bromo-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

450.03143 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.03871 193.1
[M+Na]+ 473.02065 206.2
[M-H]- 449.02415 204.8
[M+NH4]+ 468.06525 206.4
[M+K]+ 488.99459 198.6
[M+H-H2O]+ 433.02869 189.9
[M+HCOO]- 495.02963 212.4
[M+CH3COO]- 509.04528 228.9
[M+Na-2H]- 471.00610 197.0
[M]+ 450.03088 223.3
[M]- 450.03198 223.3
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