CID 101394491

(+)-sesaminol 2-o-beta-d-gentiobioside

Structural Information

Molecular Formula
C32H38O17
SMILES
C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)OCO4)[C@H](O1)C7=CC8=C(C=C7)OCO8
InChI
InChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2/t14-,15-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
InChIKey
YIGQNWGFLQZODP-SFMWUWOUSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

694.2109 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.21818 253.7
[M+Na]+ 717.20012 252.8
[M-H]- 693.20362 252.1
[M+NH4]+ 712.24472 255.7
[M+K]+ 733.17406 273.0
[M+H-H2O]+ 677.20816 256.4
[M+HCOO]- 739.20910 256.8
[M+CH3COO]- 753.22475 260.1
[M+Na-2H]- 715.18557 266.2
[M]+ 694.21035 258.8
[M]- 694.21145 258.8
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.