CID 44259968

Herbacetin 8-butyrate

Structural Information

Molecular Formula
C19H16O8
SMILES
CCCC(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O
InChI
InChI=1S/C19H16O8/c1-2-3-13(23)26-18-12(22)8-11(21)14-15(24)16(25)17(27-19(14)18)9-4-6-10(20)7-5-9/h4-8,20-22,25H,2-3H2,1H3
InChIKey
TZSJAFZOKOZXHG-UHFFFAOYSA-N
Compound name
[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0845 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09178 182.1
[M+Na]+ 395.07372 191.3
[M-H]- 371.07722 186.6
[M+NH4]+ 390.11832 191.5
[M+K]+ 411.04766 189.1
[M+H-H2O]+ 355.08176 174.1
[M+HCOO]- 417.08270 198.0
[M+CH3COO]- 431.09835 211.5
[M+Na-2H]- 393.05917 184.0
[M]+ 372.08395 187.3
[M]- 372.08505 187.3
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.