CID 5386962

61451-85-2

Structural Information

Molecular Formula
C18H16O9
SMILES
COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)OC)O
InChI
InChI=1S/C18H16O9/c1-24-16-11(21)10-12(22)17(25-2)14(7-4-5-8(19)9(20)6-7)27-15(10)18(26-3)13(16)23/h4-6,19-21,23H,1-3H3
InChIKey
AOOSHVWNBJZOEH-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

376.07944 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.08672 181.4
[M+Na]+ 399.06866 192.3
[M-H]- 375.07216 186.8
[M+NH4]+ 394.11326 191.2
[M+K]+ 415.04260 191.5
[M+H-H2O]+ 359.07670 173.4
[M+HCOO]- 421.07764 198.4
[M+CH3COO]- 435.09329 214.2
[M+Na-2H]- 397.05411 183.8
[M]+ 376.07889 190.0
[M]- 376.07999 190.0
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