CID 492397

Magnesium (2r)-2-({3-[(2s,3s)-3-({[(1r)-1-(3,4-dihydroxybenzyl)-2-oxido-2-oxoethyl]oxy}carbonyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoate

Structural Information

Molecular Formula
C36H32O16
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)CCC2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
InChI
InChI=1S/C36H32O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-4,6-9,11-12,15,27-28,31-32,37-43H,5,10,13-14H2,(H,45,46)(H,47,48)/t27-,28-,31+,32-/m1/s1
InChIKey
JUFYZLWTPPZFMH-MZBUKOFNSA-N
Compound name
(2R)-2-[3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]propanoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.169 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.17628 251.7
[M+Na]+ 743.15822 257.4
[M-H]- 719.16172 255.8
[M+NH4]+ 738.20282 255.7
[M+K]+ 759.13216 251.5
[M+H-H2O]+ 703.16626 235.7
[M+HCOO]- 765.16720 257.0
[M+CH3COO]- 779.18285 260.5
[M+Na-2H]- 741.14367 272.3
[M]+ 720.16845 276.2
[M]- 720.16955 276.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.