CID 457809

Hesperetin, triacetate

Structural Information

Molecular Formula
C22H20O9
SMILES
CC(=O)OC1=CC2=C(C(=O)C[C@@H](O2)C3=CC(=C(C=C3)OC)OC(=O)C)C(=C1)OC(=O)C
InChI
InChI=1S/C22H20O9/c1-11(23)28-15-8-20(30-13(3)25)22-16(26)10-18(31-21(22)9-15)14-5-6-17(27-4)19(7-14)29-12(2)24/h5-9,18H,10H2,1-4H3/t18-/m1/s1
InChIKey
JXQZPLOAXXMSJR-GOSISDBHSA-N
Compound name
[(2R)-5-acetyloxy-2-(3-acetyloxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.11072 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11800 193.3
[M+Na]+ 451.09994 200.0
[M-H]- 427.10344 201.7
[M+NH4]+ 446.14454 202.4
[M+K]+ 467.07388 201.3
[M+H-H2O]+ 411.10798 184.4
[M+HCOO]- 473.10892 210.0
[M+CH3COO]- 487.12457 229.4
[M+Na-2H]- 449.08539 192.7
[M]+ 428.11017 202.1
[M]- 428.11127 202.1
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.