CID 5482939

Quercetin 3-isobutyrate

Structural Information

Molecular Formula
C19H16O8
SMILES
CC(C)C(=O)OC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C19H16O8/c1-8(2)19(25)27-18-16(24)15-13(23)6-10(20)7-14(15)26-17(18)9-3-4-11(21)12(22)5-9/h3-8,20-23H,1-2H3
InChIKey
FDCJZTPSXKQIGE-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

372.0845 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09178 181.7
[M+Na]+ 395.07372 190.5
[M-H]- 371.07722 186.3
[M+NH4]+ 390.11832 191.0
[M+K]+ 411.04766 189.1
[M+H-H2O]+ 355.08176 174.0
[M+HCOO]- 417.08270 196.6
[M+CH3COO]- 431.09835 212.6
[M+Na-2H]- 393.05917 182.5
[M]+ 372.08395 186.3
[M]- 372.08505 186.3
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