CID 131750843

Sesamolinol 4'-o-b-d-glucosyl (1->6)-o-b-d-glucoside

Structural Information

Molecular Formula
C32H40O17
SMILES
COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
InChIKey
XTMLHNGHWHHERJ-FUPWJLLWSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

696.22656 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.23384 259.8
[M+Na]+ 719.21578 260.7
[M+NH4]+ 714.26038 259.2
[M+K]+ 735.18972 266.9
[M-H]- 695.21928 253.3
[M+Na-2H]- 717.20123 269.1
[M]+ 696.22601 257.7
[M]- 696.22711 257.7
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

patents stripe