CID 154699789

Ns00117522

Structural Information

Molecular Formula
C24H24O13
SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H24O13/c1-32-13-6-9(7-14(33-2)20(13)34-3)19-21(15(26)11-5-4-10(25)8-12(11)35-19)36-24-18(29)16(27)17(28)22(37-24)23(30)31/h4-8,16-18,22,24-25,27-29H,1-3H3,(H,30,31)/t16-,17-,18+,22-,24?/m0/s1
InChIKey
MGPJRQXFVAPOKA-HKBOJXCQSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1217 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.12898 217.2
[M+Na]+ 543.11092 228.1
[M+NH4]+ 538.15552 218.1
[M+K]+ 559.08486 227.8
[M-H]- 519.11442 220.4
[M+Na-2H]- 541.09637 216.5
[M]+ 520.12115 219.2
[M]- 520.12225 219.2
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.