CID 5318645

Isorhamnetin-3-o-glucoside

Structural Information

Molecular Formula
C22H22O12
SMILES
COC1=C(C=CC(=C1)C2=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
InChI
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
InChIKey
CQLRUIIRRZYHHS-LFXZADKFSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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
4
Annotation Hits

40
References

463
Patents

478.1111 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11838 209.5
[M+Na]+ 501.10032 220.6
[M+NH4]+ 496.14492 211.0
[M+K]+ 517.07426 219.9
[M-H]- 477.10382 212.7
[M+Na-2H]- 499.08577 208.7
[M]+ 478.11055 211.5
[M]- 478.11165 211.5
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