CID 11726019

Isothymonin

Structural Information

Molecular Formula
C18H16O8
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)OC)O)O
InChI
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3
InChIKey
CSDGLNFYKPCMSZ-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

8
Patents

360.0845 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09178 180.1
[M+Na]+ 383.07372 195.0
[M+NH4]+ 378.11832 185.2
[M+K]+ 399.04766 190.7
[M-H]- 359.07722 183.4
[M+Na-2H]- 381.05917 184.3
[M]+ 360.08395 183.1
[M]- 360.08505 183.1
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