CID 86573657

[(2r,3s,4s,5r,6r)-5-[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3-yl] (e)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

Structural Information

Molecular Formula
C29H36O14
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)OC3C(C(CO3)(CO)O)O)OCCC4=CC=C(C=C4)O)CO)O
InChI
InChI=1S/C29H36O14/c1-38-20-12-17(4-8-19(20)33)5-9-22(34)42-24-21(13-30)41-27(39-11-10-16-2-6-18(32)7-3-16)25(23(24)35)43-28-26(36)29(37,14-31)15-40-28/h2-9,12,21,23-28,30-33,35-37H,10-11,13-15H2,1H3/b9-5+/t21-,23+,24-,25-,26?,27-,28?,29?/m1/s1
InChIKey
XNHIRKYGJMEANA-JUOLLHICSA-N
Compound name
[(2R,3S,4S,5R,6R)-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.2105 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.21778 235.0
[M+Na]+ 631.19972 238.9
[M-H]- 607.20322 232.5
[M+NH4]+ 626.24432 236.3
[M+K]+ 647.17366 235.6
[M+H-H2O]+ 591.20776 225.8
[M+HCOO]- 653.20870 238.2
[M+CH3COO]- 667.22435 249.7
[M+Na-2H]- 629.18517 253.5
[M]+ 608.20995 241.4
[M]- 608.21105 241.4
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.