CID 5273284

387372-20-5

Structural Information

Molecular Formula
C20H20O9
SMILES
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
InChIKey
CDEBVTGYVFHDMA-OTPOQTMVSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

23
Patents

404.11072 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11800 191.0
[M+Na]+ 427.09994 195.5
[M-H]- 403.10344 193.9
[M+NH4]+ 422.14454 196.0
[M+K]+ 443.07388 193.1
[M+H-H2O]+ 387.10798 182.6
[M+HCOO]- 449.10892 201.0
[M+CH3COO]- 463.12457 212.8
[M+Na-2H]- 425.08539 188.3
[M]+ 404.11017 189.0
[M]- 404.11127 189.0
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.