CID 21722007

Chrysin 6-c-glucoside 8-c-arabinoside

Structural Information

Molecular Formula
C26H28O13
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=CC=C5)O)O)O
InChI
InChI=1S/C26H28O13/c27-7-13-18(31)21(34)23(36)26(39-13)15-19(32)14-10(28)6-12(9-4-2-1-3-5-9)38-24(14)16(20(15)33)25-22(35)17(30)11(29)8-37-25/h1-6,11,13,17-18,21-23,25-27,29-36H,7-8H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
InChIKey
ZGVGUTOTMNVHSX-VYUBKLCTSA-N
Compound name
5,7-dihydroxy-2-phenyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

548.153 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.16028 226.9
[M+Na]+ 571.14222 231.0
[M-H]- 547.14572 222.0
[M+NH4]+ 566.18682 228.4
[M+K]+ 587.11616 227.7
[M+H-H2O]+ 531.15026 218.8
[M+HCOO]- 593.15120 230.5
[M+CH3COO]- 607.16685 234.7
[M+Na-2H]- 569.12767 250.0
[M]+ 548.15245 237.3
[M]- 548.15355 237.3
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