CID 44259687

Quercetin 3,3'-dimethyl ether 4'-(2-methylbutyrate)

Structural Information

Molecular Formula
C22H22O8
SMILES
CCC(C)C(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)OC
InChI
InChI=1S/C22H22O8/c1-5-11(2)22(26)30-15-7-6-12(8-16(15)27-3)20-21(28-4)19(25)18-14(24)9-13(23)10-17(18)29-20/h6-11,23-24H,5H2,1-4H3
InChIKey
GJXSHGNJOOZNFH-UHFFFAOYSA-N
Compound name
[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.13147 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 194.5
[M+Na]+ 437.12069 202.9
[M-H]- 413.12419 201.3
[M+NH4]+ 432.16529 203.6
[M+K]+ 453.09463 202.4
[M+H-H2O]+ 397.12873 185.7
[M+HCOO]- 459.12967 211.4
[M+CH3COO]- 473.14532 225.2
[M+Na-2H]- 435.10614 194.7
[M]+ 414.13092 203.6
[M]- 414.13202 203.6
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.