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]+ 551.10318 223.6
[M+Na]+ 573.08512 227.5
[M-H]- 549.08862 221.2
[M+NH4]+ 568.12972 225.4
[M+K]+ 589.05906 221.3
[M+H-H2O]+ 533.09316 213.7
[M+HCOO]- 595.09410 227.6
[M+CH3COO]- 609.10975 246.1
[M+Na-2H]- 571.07057 245.8
[M]+ 550.09535 235.7
[M]- 550.09645 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.