CID 146026601

Chebi:147404

Structural Information

Molecular Formula
C22H20O11
SMILES
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C22H20O11/c1-30-11-6-13(23)15-14(7-11)31-8-12(16(15)24)9-2-4-10(5-3-9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1
InChIKey
HCIOHNLNMCOETA-SXFAUFNYSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.10056 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.10784 203.3
[M+Na]+ 483.08978 215.0
[M+NH4]+ 478.13438 205.7
[M+K]+ 499.06372 213.6
[M-H]- 459.09328 207.3
[M+Na-2H]- 481.07523 204.3
[M]+ 460.10001 205.7
[M]- 460.10111 205.7
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.