CID 11578719

Sesaminol 2-o-triglucoside

Structural Information

Molecular Formula
C36H46O22
SMILES
C1[C@H](OC[C@H](O1)C2=CC3=C(C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCO3)C7=CC8=C(C=C7)OCO8
InChI
InChI=1S/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5,20-46H,6-12H2/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-/m1/s1
InChIKey
KKJBZOSTUMQZAI-VTBBPSJISA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[6-[(2R,5R)-5-(1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-1,3-benzodioxol-5-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

830.24805 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.25533 275.0
[M+Na]+ 853.23727 273.4
[M-H]- 829.24077 271.3
[M+NH4]+ 848.28187 276.3
[M+K]+ 869.21121 286.7
[M+H-H2O]+ 813.24531 281.7
[M+HCOO]- 875.24625 277.1
[M+CH3COO]- 889.26190 280.0
[M+Na-2H]- 851.22272 296.6
[M]+ 830.24750 282.1
[M]- 830.24860 282.1
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.