CID 12085822

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

Structural Information

Molecular Formula
C22H20O12
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)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
InChI
InChI=1S/C22H20O12/c1-31-19-14(25)13-11(24)6-10(7-12(13)33-18(19)8-2-4-9(23)5-3-8)32-22-17(28)15(26)16(27)20(34-22)21(29)30/h2-7,15-17,20,22-24,26-28H,1H3,(H,29,30)/t15-,16-,17+,20-,22+/m0/s1
InChIKey
DKWQRYDJKSHULB-NTKSAMNMSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.0955 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.10278 205.2
[M+Na]+ 499.08472 211.1
[M-H]- 475.08822 210.6
[M+NH4]+ 494.12932 206.8
[M+K]+ 515.05866 212.8
[M+H-H2O]+ 459.09276 195.5
[M+HCOO]- 521.09370 213.1
[M+CH3COO]- 535.10935 231.4
[M+Na-2H]- 497.07017 204.0
[M]+ 476.09495 209.1
[M]- 476.09605 209.1
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.