CID 642382

Hamiltrone

Structural Information

Molecular Formula
C18H16O7
SMILES
COC1=C(C(=C2C(=C1)O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)OC)OC
InChI
InChI=1S/C18H16O7/c1-22-14-8-12-15(18(24-3)17(14)23-2)16(21)13(25-12)7-9-4-5-10(19)11(20)6-9/h4-8,19-20H,1-3H3/b13-7-
InChIKey
KDAHPBGYDUMHRL-QPEQYQDCSA-N
Compound name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,5,6-trimethoxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

240
Patents

344.0896 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.096876 174.7
[M+Na]+ 367.078818 184.9
[M-H]- 343.082324 181.9
[M+NH4]+ 362.123423 189.0
[M+K]+ 383.052758 182.8
[M+H-H2O]+ 327.086860 168.5
[M+HCOO]- 389.087801 194.4
[M+CH3COO]- 403.103451 208.9
[M+Na-2H]- 365.064266 176.0
[M]+ 344.08905142 181.8
[M]- 344.09014858 181.8
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