CID 23955895

Chembl4176025

Structural Information

Molecular Formula
C24H24O13
SMILES
C[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)O)OC)O)O)O)OC(=O)C
InChI
InChI=1S/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3/t8-,18-,19+,20-,24-/m0/s1
InChIKey
SQTSPIMCWRYNFT-OZKUPCRYSA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

520.1217 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.12898 217.5
[M+Na]+ 543.11092 223.6
[M-H]- 519.11442 223.2
[M+NH4]+ 538.15552 217.7
[M+K]+ 559.08486 226.6
[M+H-H2O]+ 503.11896 207.5
[M+HCOO]- 565.11990 224.6
[M+CH3COO]- 579.13555 242.4
[M+Na-2H]- 541.09637 214.4
[M]+ 520.12115 224.3
[M]- 520.12225 224.3
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.