CID 74977424

Toringin

Structural Information

Molecular Formula
C21H20O9
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O
InChI
InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-8,16,18-23,25-27H,9H2
InChIKey
IRHAYEHCEVRWSB-UHFFFAOYSA-N
Compound name
7-hydroxy-2-phenyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

32
Patents

416.11072 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11800 194.5
[M+Na]+ 439.09994 201.3
[M-H]- 415.10344 200.9
[M+NH4]+ 434.14454 199.6
[M+K]+ 455.07388 200.3
[M+H-H2O]+ 399.10798 185.2
[M+HCOO]- 461.10892 205.0
[M+CH3COO]- 475.12457 218.3
[M+Na-2H]- 437.08539 195.8
[M]+ 416.11017 195.9
[M]- 416.11127 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe