CID 154699995

Ns00117711

Structural Information

Molecular Formula
C22H20O10
SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1
InChIKey
UMBVLOHYPOQARY-QAKXDBDYSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

444.10565 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.11293 200.0
[M+Na]+ 467.09487 212.5
[M+NH4]+ 462.13947 203.3
[M+K]+ 483.06881 210.0
[M-H]- 443.09837 204.9
[M+Na-2H]- 465.08032 202.2
[M]+ 444.10510 202.9
[M]- 444.10620 202.9
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.