CID 6482076

(3s,4s)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one

Structural Information

Molecular Formula
C26H32O12
SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)OC
InChI
InChI=1S/C26H32O12/c1-34-18-6-3-13(9-19(18)35-2)7-15-12-36-25(32)26(15,33)10-14-4-5-17(16(28)8-14)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1
InChIKey
OCNGPRUKMVNWJN-PTHUBMCESA-N
Compound name
(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.1894 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.19668 220.7
[M+Na]+ 559.17862 223.9
[M-H]- 535.18212 227.4
[M+NH4]+ 554.22322 222.6
[M+K]+ 575.15256 225.1
[M+H-H2O]+ 519.18666 212.9
[M+HCOO]- 581.18760 227.8
[M+CH3COO]- 595.20325 239.8
[M+Na-2H]- 557.16407 216.3
[M]+ 536.18885 224.5
[M]- 536.18995 224.5
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.