CID 14482777

Chembl4452110

Structural Information

Molecular Formula
C23H22O11
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)O)O)O)O
InChI
InChI=1S/C23H22O11/c1-30-11-5-3-10(4-6-11)15-9-14(25)17-13(24)7-12(8-16(17)33-15)32-23-20(28)18(26)19(27)21(34-23)22(29)31-2/h3-9,18-21,23-24,26-28H,1-2H3/t18-,19-,20+,21-,23+/m0/s1
InChIKey
NCDRCVIENURMRZ-KHYDEXNFSA-N
Compound name
methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-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 206.4
[M+Na]+ 497.10542 212.6
[M-H]- 473.10892 214.0
[M+NH4]+ 492.15002 209.5
[M+K]+ 513.07936 214.2
[M+H-H2O]+ 457.11346 196.3
[M+HCOO]- 519.11440 217.0
[M+CH3COO]- 533.13005 232.5
[M+Na-2H]- 495.09087 205.9
[M]+ 474.11565 212.0
[M]- 474.11675 212.0
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.