CID 162924668

4-o-[[(2r,3s,4s,5r,6r)-3,4-dihydroxy-5-[[(2r,3s)-6-hydroxy-2-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]-6-methoxyoxan-2-yl]methyl] 1-o-methyl butanedioate

Structural Information

Molecular Formula
C27H32O12
SMILES
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CCC(=O)OC)O)O)O[C@@H]2[C@H](OC3=C2C=CC(=C3)O)CC4=CC=C(C=C4)O
InChI
InChI=1S/C27H32O12/c1-34-21(30)9-10-22(31)36-13-20-23(32)24(33)26(27(35-2)38-20)39-25-17-8-7-16(29)12-18(17)37-19(25)11-14-3-5-15(28)6-4-14/h3-8,12,19-20,23-29,32-33H,9-11,13H2,1-2H3/t19-,20-,23-,24+,25+,26-,27-/m1/s1
InChIKey
DFDBQOBSZWTRTL-RXGMISFTSA-N
Compound name
4-O-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-5-[[(2R,3S)-6-hydroxy-2-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]-6-methoxyoxan-2-yl]methyl] 1-O-methyl butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1894 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.19668 223.3
[M+Na]+ 571.17862 225.0
[M-H]- 547.18212 229.5
[M+NH4]+ 566.22322 224.8
[M+K]+ 587.15256 227.2
[M+H-H2O]+ 531.18666 215.1
[M+HCOO]- 593.18760 231.3
[M+CH3COO]- 607.20325 244.7
[M+Na-2H]- 569.16407 218.4
[M]+ 548.18885 230.0
[M]- 548.18995 230.0
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.