CID 14730812

3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methoxy]propanoic acid

Structural Information

Molecular Formula
C25H24O13
SMILES
COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C(=O)C=C(O2)C4=CC=C(C=C4)O
InChI
InChI=1S/C25H24O13/c1-34-13-6-16-21(14(27)8-15(36-16)11-2-4-12(26)5-3-11)17(7-13)37-25-24(33)23(32)22(31)18(38-25)10-35-20(30)9-19(28)29/h2-8,18,22-26,31-33H,9-10H2,1H3,(H,28,29)/t18-,22-,23+,24-,25-/m1/s1
InChIKey
WZEYEVDCZWOQJH-GOZZSVHWSA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.1217 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.12898 216.6
[M+Na]+ 555.11092 220.3
[M-H]- 531.11442 222.4
[M+NH4]+ 550.15552 216.0
[M+K]+ 571.08486 223.3
[M+H-H2O]+ 515.11896 206.1
[M+HCOO]- 577.11990 224.4
[M+CH3COO]- 591.13555 242.4
[M+Na-2H]- 553.09637 214.6
[M]+ 532.12115 222.7
[M]- 532.12225 222.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.