CID 15926904

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C21H18O13
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C21H18O13/c22-7-3-1-6(2-4-7)16-13(27)11(25)10-8(23)5-9(24)17(18(10)32-16)33-21-15(29)12(26)14(28)19(34-21)20(30)31/h1-5,12,14-15,19,21-24,26-29H,(H,30,31)/t12-,14-,15+,19-,21+/m0/s1
InChIKey
KQVXFPZLTYVNGJ-ORYXKJSJSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.07474 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.08202 204.8
[M+Na]+ 501.06396 210.5
[M-H]- 477.06746 208.0
[M+NH4]+ 496.10856 205.0
[M+K]+ 517.03790 212.4
[M+H-H2O]+ 461.07200 195.4
[M+HCOO]- 523.07294 210.0
[M+CH3COO]- 537.08859 230.2
[M+Na-2H]- 499.04941 233.1
[M]+ 478.07419 207.1
[M]- 478.07529 207.1
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.