CID 44259327

Quercetin 3'-isobutyrate

Structural Information

Molecular Formula
C19H16O8
SMILES
CC(C)C(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI
InChI=1S/C19H16O8/c1-8(2)19(25)27-13-5-9(3-4-11(13)21)18-17(24)16(23)15-12(22)6-10(20)7-14(15)26-18/h3-8,20-22,24H,1-2H3
InChIKey
CDEJOLJALIACLC-UHFFFAOYSA-N
Compound name
[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0845 Da
Monoisotopic Mass

2.7
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

No patent data available for this compound.