CID 49864408

Chembl1221723

Structural Information

Molecular Formula
C21H20O12
SMILES
C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=CC(=O)C4=C(C=C(C=C4O3)O)O
InChI
InChI=1S/C21H20O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-5,15,18-24,26-30H,6H2/t15-,18-,19+,20-,21-/m1/s1
InChIKey
XYILCYMQHZSECK-CMWLGVBASA-N
Compound name
2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.0955 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10278 204.7
[M+Na]+ 487.08472 211.0
[M-H]- 463.08822 207.9
[M+NH4]+ 482.12932 205.9
[M+K]+ 503.05866 211.6
[M+H-H2O]+ 447.09276 195.3
[M+HCOO]- 509.09370 210.6
[M+CH3COO]- 523.10935 226.6
[M+Na-2H]- 485.07017 203.4
[M]+ 464.09495 206.8
[M]- 464.09605 206.8
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.