CID 154700078

Ns00117788

Structural Information

Molecular Formula
C21H22O9
SMILES
C1C(COC2=C1C=CC(=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12?,16-,17-,18+,19-,21?/m0/s1
InChIKey
XDPLKWRSVXUQBN-SHXVRUDWSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

418.12637 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 195.3
[M+Na]+ 441.11559 205.7
[M+NH4]+ 436.16019 199.2
[M+K]+ 457.08953 203.6
[M-H]- 417.11909 199.9
[M+Na-2H]- 439.10104 196.2
[M]+ 418.12582 197.7
[M]- 418.12692 197.7
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.