CID 44259967

Herbacetin 8-acetate

Structural Information

Molecular Formula
C17H12O8
SMILES
CC(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O
InChI
InChI=1S/C17H12O8/c1-7(18)24-16-11(21)6-10(20)12-13(22)14(23)15(25-17(12)16)8-2-4-9(19)5-3-8/h2-6,19-21,23H,1H3
InChIKey
BRGVDAUNBGNDCG-UHFFFAOYSA-N
Compound name
[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.05322 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06050 172.8
[M+Na]+ 367.04244 183.0
[M-H]- 343.04594 177.8
[M+NH4]+ 362.08704 183.5
[M+K]+ 383.01638 181.2
[M+H-H2O]+ 327.05048 165.3
[M+HCOO]- 389.05142 189.5
[M+CH3COO]- 403.06707 205.6
[M+Na-2H]- 365.02789 175.8
[M]+ 344.05267 177.4
[M]- 344.05377 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.