CID 146026599

Chebi:147407

Structural Information

Molecular Formula
C22H20O11
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H20O11/c1-31-12-6-11(24)13-15(25)10(8-2-4-9(23)5-3-8)7-32-19(13)14(12)20-17(27)16(26)18(28)21(33-20)22(29)30/h2-7,16-18,20-21,23-24,26-28H,1H3,(H,29,30)/t16-,17-,18+,20+,21+/m1/s1
InChIKey
RNCFSMSRDUFVRA-SACAXFFCSA-N
Compound name
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.10056 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.10784 203.7
[M+Na]+ 483.08978 210.2
[M-H]- 459.09328 209.2
[M+NH4]+ 478.13438 206.2
[M+K]+ 499.06372 210.8
[M+H-H2O]+ 443.09782 194.4
[M+HCOO]- 505.09876 211.5
[M+CH3COO]- 519.11441 228.7
[M+Na-2H]- 481.07523 202.1
[M]+ 460.10001 206.2
[M]- 460.10111 206.2
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.