CID 5321435

Spinacetin

Structural Information

Molecular Formula
C17H14O8
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O)O
InChI
InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3
InChIKey
XWIDINOKCRFVHQ-UHFFFAOYSA-N
Compound name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

158
Patents

346.06888 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07616 176.2
[M+Na]+ 369.05810 190.7
[M+NH4]+ 364.10270 181.1
[M+K]+ 385.03204 187.0
[M-H]- 345.06160 179.1
[M+Na-2H]- 367.04355 180.0
[M]+ 346.06833 179.0
[M]- 346.06943 179.0
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

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