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

31
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

literature stripe

Patent stripe

patents stripe