CID 71749423

1007224-60-3

Structural Information

Molecular Formula
C25H24O11
SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC2=O)O
InChI
InChI=1S/C25H24O11/c1-11(26)10-14(12-6-3-2-4-7-12)16-17(27)13-8-5-9-15(21(13)35-24(16)33)34-25-20(30)18(28)19(29)22(36-25)23(31)32/h2-9,14,18-20,22,25,27-30H,10H2,1H3,(H,31,32)/t14?,18-,19-,20+,22-,25+/m0/s1
InChIKey
CFVGBYFDDKYFMF-JAGVPYGBSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-8-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.13187 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.13915 212.5
[M+Na]+ 523.12109 222.5
[M+NH4]+ 518.16569 213.8
[M+K]+ 539.09503 221.9
[M-H]- 499.12459 215.6
[M+Na-2H]- 521.10654 212.4
[M]+ 500.13132 214.3
[M]- 500.13242 214.3
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

No patent data available for this compound.