CID 13940615

(2s,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C22H20O14
SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C22H20O14/c1-33-18-9(25)5-10-11(12(18)26)13(27)19(17(34-10)6-2-3-7(23)8(24)4-6)35-22-16(30)14(28)15(29)20(36-22)21(31)32/h2-5,14-16,20,22-26,28-30H,1H3,(H,31,32)/t14-,15-,16+,20-,22+/m0/s1
InChIKey
VBYFRNFQCXODLK-NBHZVLNVSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.0853 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.09258 216.9
[M+Na]+ 531.07452 221.3
[M-H]- 507.07802 213.5
[M+NH4]+ 526.11912 218.6
[M+K]+ 547.04846 215.6
[M+H-H2O]+ 491.08256 207.3
[M+HCOO]- 553.08350 220.9
[M+CH3COO]- 567.09915 237.5
[M+Na-2H]- 529.05997 238.5
[M]+ 508.08475 227.5
[M]- 508.08585 227.5
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.