CID 44259911

5,2',5'-trihydroxy-3,7,8-trimethoxyflavone 2'-acetate

Structural Information

Molecular Formula
C20H18O9
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C=CC(=C3)O)CC(=O)O)OC)OC
InChI
InChI=1S/C20H18O9/c1-26-13-8-12(22)15-16(25)20(28-3)17(29-19(15)18(13)27-2)11-7-10(21)5-4-9(11)6-14(23)24/h4-5,7-8,21-22H,6H2,1-3H3,(H,23,24)
InChIKey
QLXHITSYJNILTR-UHFFFAOYSA-N
Compound name
2-[4-hydroxy-2-(5-hydroxy-3,7,8-trimethoxy-4-oxochromen-2-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.0951 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10238 188.2
[M+Na]+ 425.08432 197.7
[M-H]- 401.08782 194.2
[M+NH4]+ 420.12892 197.1
[M+K]+ 441.05826 197.2
[M+H-H2O]+ 385.09236 179.6
[M+HCOO]- 447.09330 205.2
[M+CH3COO]- 461.10895 220.9
[M+Na-2H]- 423.06977 189.6
[M]+ 402.09455 197.4
[M]- 402.09565 197.4
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.