CID 154699985

Ns00117701

Structural Information

Molecular Formula
C21H20O9
SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H20O9/c22-13-9-14(10-4-2-1-3-5-10)29-15-8-11(6-7-12(13)15)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-8,14,16-19,21,23-25H,9H2,(H,26,27)/t14?,16-,17-,18+,19-,21+/m0/s1
InChIKey
UEJIGELLVFMCDJ-ZURLMRQQSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.11072 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11800 193.6
[M+Na]+ 439.09994 204.7
[M+NH4]+ 434.14454 197.6
[M+K]+ 455.07388 202.1
[M-H]- 415.10344 198.5
[M+Na-2H]- 437.08539 195.1
[M]+ 416.11017 196.2
[M]- 416.11127 196.2
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.