CID 131752786

(8r,8'r)-secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside]

Structural Information

Molecular Formula
C44H62O24
SMILES
CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCC(CC2=CC(=C(C=C2)O)OC)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C44H62O24/c1-43(59,13-31(47)48)15-33(51)63-19-29-35(53)37(55)39(57)41(67-29)65-17-23(9-21-5-7-25(45)27(11-21)61-3)24(10-22-6-8-26(46)28(12-22)62-4)18-66-42-40(58)38(56)36(54)30(68-42)20-64-34(52)16-44(2,60)14-32(49)50/h5-8,11-12,23-24,29-30,35-42,45-46,53-60H,9-10,13-20H2,1-4H3,(H,47,48)(H,49,50)
InChIKey
CGAGPGOQPRKZLJ-UHFFFAOYSA-N
Compound name
5-[[6-[3-[[6-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

974.3631 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.37038 287.1
[M+Na]+ 997.35232 287.5
[M-H]- 973.35582 289.9
[M+NH4]+ 992.39692 288.3
[M+K]+ 1013.3263 279.3
[M+H-H2O]+ 957.36036 274.3
[M+HCOO]- 1019.3613 289.0
[M+CH3COO]- 1033.3770 291.8
[M+Na-2H]- 995.33777 314.5
[M]+ 974.36255 295.6
[M]- 974.36365 295.6
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.