CID 121225502

3-hydroxyphloretin 2'-o-xylosylglucoside

Structural Information

Molecular Formula
C26H32O15
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3C(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1
InChIKey
ILXISCCVBSLKSX-SUFHHTCNSA-N
Compound name
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

584.17413 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.18141 230.2
[M+Na]+ 607.16335 231.0
[M+NH4]+ 602.20795 230.2
[M+K]+ 623.13729 235.0
[M-H]- 583.16685 223.5
[M+Na-2H]- 605.14880 248.7
[M]+ 584.17358 228.2
[M]- 584.17468 228.2
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