CID 131750813

Chebi:131700

Structural Information

Molecular Formula
C21H20O13
SMILES
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31)
InChIKey
HXJMVCQRRSNMPB-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

480.0904 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.09768 205.4
[M+Na]+ 503.07962 209.4
[M-H]- 479.08312 207.7
[M+NH4]+ 498.12422 205.4
[M+K]+ 519.05356 211.4
[M+H-H2O]+ 463.08766 196.5
[M+HCOO]- 525.08860 207.9
[M+CH3COO]- 539.10425 231.1
[M+Na-2H]- 501.06507 233.6
[M]+ 480.08985 205.1
[M]- 480.09095 205.1
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

No patent data available for this compound.