CID 5280804

Isoquercetin

Structural Information

Molecular Formula
C21H20O12
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
InChIKey
OVSQVDMCBVZWGM-QSOFNFLRSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1192
References

13683
Patents

464.0955 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10278 205.5
[M+Na]+ 487.08472 216.3
[M+NH4]+ 482.12932 206.9
[M+K]+ 503.05866 216.1
[M-H]- 463.08822 208.2
[M+Na-2H]- 485.07017 204.4
[M]+ 464.09495 207.3
[M]- 464.09605 207.3
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

patents stripe