CID 154699992

Ns00117708

Structural Information

Molecular Formula
C23H22O13
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)OC)O
InChI
InChI=1S/C23H22O13/c1-32-12-4-3-8(5-10(12)24)19-20(33-2)15(26)14-11(25)6-9(7-13(14)35-19)34-23-18(29)16(27)17(28)21(36-23)22(30)31/h3-7,16-18,21,23-25,27-29H,1-2H3,(H,30,31)/t16-,17-,18+,21-,23+/m0/s1
InChIKey
UKBHRTHHHQNBBM-USFRMQJTSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.10605 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.11333 213.5
[M+Na]+ 529.09527 224.1
[M+NH4]+ 524.13987 214.2
[M+K]+ 545.06921 224.3
[M-H]- 505.09877 216.2
[M+Na-2H]- 527.08072 212.4
[M]+ 506.10550 215.2
[M]- 506.10660 215.2
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.