CID 44259688

Quercetin 3,3'-dimethyl ether 4'-isovalerate

Structural Information

Molecular Formula
C22H22O8
SMILES
CC(C)CC(=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/c1-11(2)7-18(25)29-15-6-5-12(8-16(15)27-3)21-22(28-4)20(26)19-14(24)9-13(23)10-17(19)30-21/h5-6,8-11,23-24H,7H2,1-4H3
InChIKey
ZQXNTAIEPXSPBP-UHFFFAOYSA-N
Compound name
[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

414.13147 Da
Monoisotopic Mass

4.2
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

patents stripe