CID 101720807

3-[(2s,3r,4s,5r,6s)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid

Structural Information

Molecular Formula
C24H22O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)CC(=O)O
InChI
InChI=1S/C24H22O15/c1-7-21(38-15(31)6-14(29)30)19(34)20(35)24(36-7)39-23-18(33)16-10(26)4-9(25)5-13(16)37-22(23)8-2-11(27)17(32)12(28)3-8/h2-5,7,19-21,24-28,32,34-35H,6H2,1H3,(H,29,30)/t7-,19-,20+,21-,24-/m0/s1
InChIKey
CWVUNPMLIASKAC-PSWMZEARSA-N
Compound name
3-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.0959 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.103176 223.6
[M+Na]+ 573.085118 227.5
[M-H]- 549.088624 221.2
[M+NH4]+ 568.129723 225.4
[M+K]+ 589.059058 221.3
[M+H-H2O]+ 533.093160 213.7
[M+HCOO]- 595.094101 227.6
[M+CH3COO]- 609.109751 246.1
[M+Na-2H]- 571.070566 245.8
[M]+ 550.09535142 235.7
[M]- 550.09644858 235.7
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

No patent data available for this compound.