CID 14309759

Chembl4649529

Structural Information

Molecular Formula
C23H22O11
SMILES
CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C23H22O11/c1-2-31-22(30)21-19(28)18(27)20(29)23(34-21)32-12-7-13(25)17-14(26)9-15(33-16(17)8-12)10-3-5-11(24)6-4-10/h3-9,18-21,23-25,27-29H,2H2,1H3/t18-,19-,20+,21-,23+/m0/s1
InChIKey
ZPLSXLOSDYMYJW-KHYDEXNFSA-N
Compound name
ethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.1162 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.12348 206.8
[M+Na]+ 497.10542 212.6
[M-H]- 473.10892 213.1
[M+NH4]+ 492.15002 209.2
[M+K]+ 513.07936 213.6
[M+H-H2O]+ 457.11346 197.0
[M+HCOO]- 519.11440 215.9
[M+CH3COO]- 533.13005 230.8
[M+Na-2H]- 495.09087 206.0
[M]+ 474.11565 210.8
[M]- 474.11675 210.8
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.