CID 76328881

Chembl3121248

Structural Information

Molecular Formula
C25H26O14
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)OC)O)OC)O)O)O
InChI
InChI=1S/C25H26O14/c1-9(26)36-8-16-19(30)21(32)22(33)25(38-16)39-24-20(31)17-12(28)6-11(27)7-13(17)37-23(24)10-4-14(34-2)18(29)15(5-10)35-3/h4-7,16,19,21-22,25,27-30,32-33H,8H2,1-3H3/t16-,19-,21+,22-,25+/m1/s1
InChIKey
IOLRVMUSXRTPCM-LRNMXWLESA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.13226 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.13954 223.0
[M+Na]+ 573.12148 228.0
[M-H]- 549.12498 228.3
[M+NH4]+ 568.16608 221.7
[M+K]+ 589.09542 232.0
[M+H-H2O]+ 533.12952 212.3
[M+HCOO]- 595.13046 229.8
[M+CH3COO]- 609.14611 247.8
[M+Na-2H]- 571.10693 249.4
[M]+ 550.13171 238.8
[M]- 550.13281 238.8
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.