CID 13983739

Herbacetin 3,7-dimethyl ether

Structural Information

Molecular Formula
C17H14O7
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC)O
InChI
InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3
InChIKey
SHUOYHLZGOOKOL-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

330.07394 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 171.1
[M+Na]+ 353.06316 182.0
[M-H]- 329.06666 177.4
[M+NH4]+ 348.10776 183.3
[M+K]+ 369.03710 180.1
[M+H-H2O]+ 313.07120 163.4
[M+HCOO]- 375.07214 189.9
[M+CH3COO]- 389.08779 205.3
[M+Na-2H]- 351.04861 175.5
[M]+ 330.07339 177.4
[M]- 330.07449 177.4
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