CID 163188475

3,5,7-trihydroxy-8-[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one

Structural Information

Molecular Formula
C25H26O15
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O)O)O
InChI
InChI=1S/C25H26O15/c26-10-5-11(27)22(40-25-20(35)16(31)13(29)7-37-25)23-14(10)17(32)18(33)21(39-23)8-1-3-9(4-2-8)38-24-19(34)15(30)12(28)6-36-24/h1-5,12-13,15-16,19-20,24-31,33-35H,6-7H2/t12-,13+,15+,16+,19-,20-,24+,25+/m1/s1
InChIKey
SGPXUDNIMAZUQQ-IZIYQWHWSA-N
Compound name
3,5,7-trihydroxy-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.1272 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.13448 229.1
[M+Na]+ 589.11642 232.6
[M-H]- 565.11992 224.2
[M+NH4]+ 584.16102 230.3
[M+K]+ 605.09036 229.4
[M+H-H2O]+ 549.12446 221.4
[M+HCOO]- 611.12540 232.4
[M+CH3COO]- 625.14105 236.6
[M+Na-2H]- 587.10187 251.4
[M]+ 566.12665 237.9
[M]- 566.12775 237.9
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

No patent data available for this compound.