CID 14825637

(2s,3s,4s,5r,6s)-6-(5,8-dimethoxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C23H22O11
SMILES
COC1=CC(=C(C2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C23H22O11/c1-30-13-9-14(33-23-18(27)16(25)17(26)21(34-23)22(28)29)19(31-2)20-15(13)11(24)8-12(32-20)10-6-4-3-5-7-10/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29)/t16-,17-,18+,21-,23+/m0/s1
InChIKey
LMTRDSHAEJKTPM-USFRMQJTSA-N
Compound name
(2S,3S,4S,5R,6S)-6-(5,8-dimethoxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.1162 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.12348 206.1
[M+Na]+ 497.10542 212.2
[M-H]- 473.10892 213.6
[M+NH4]+ 492.15002 209.1
[M+K]+ 513.07936 213.8
[M+H-H2O]+ 457.11346 195.9
[M+HCOO]- 519.11440 216.7
[M+CH3COO]- 533.13005 233.1
[M+Na-2H]- 495.09087 205.6
[M]+ 474.11565 211.7
[M]- 474.11675 211.7
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.