CID 86575628

(2s,3s,4s,5r,6r)-6-[4-[(2s,3r,4r)-4-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxy-phenoxy]tetrahydropyran-2,3,4,5-tetrol

Structural Information

Molecular Formula
C25H32O11
SMILES
COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)O)O)O)O)OC)O
InChI
InChI=1S/C25H32O11/c1-32-18-8-12(3-5-16(18)27)7-14-11-34-23(15(14)10-26)13-4-6-17(19(9-13)33-2)35-25-22(30)20(28)21(29)24(31)36-25/h3-6,8-9,14-15,20-31H,7,10-11H2,1-2H3/t14-,15-,20-,21-,22+,23+,24-,25+/m0/s1
InChIKey
TXRSQTOBLHLMAL-HYFBWVPJSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]oxane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.19446 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.20174 216.8
[M+Na]+ 531.18368 219.5
[M-H]- 507.18718 223.5
[M+NH4]+ 526.22828 218.1
[M+K]+ 547.15762 220.0
[M+H-H2O]+ 491.19172 208.4
[M+HCOO]- 553.19266 224.0
[M+CH3COO]- 567.20831 235.2
[M+Na-2H]- 529.16913 210.6
[M]+ 508.19391 219.0
[M]- 508.19501 219.0
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.