CID 90659152

Kaempferide 3-o-glucoside

Structural Information

Molecular Formula
C22H22O11
SMILES
COC1=CC=C(C=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
InChI
InChI=1S/C22H22O11/c1-30-11-4-2-9(3-5-11)20-21(17(27)15-12(25)6-10(24)7-13(15)31-20)33-22-19(29)18(28)16(26)14(8-23)32-22/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22+/m1/s1
InChIKey
MQVRGDZCYDEQML-LFXZADKFSA-N
Compound name
5,7-dihydroxy-2-(4-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
2
Annotation Hits

1
References

4
Patents

462.1162 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.12348 206.2
[M+Na]+ 485.10542 218.1
[M+NH4]+ 480.15002 208.6
[M+K]+ 501.07936 216.3
[M-H]- 461.10892 210.3
[M+Na-2H]- 483.09087 206.6
[M]+ 462.11565 208.7
[M]- 462.11675 208.7
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