CID 126961078

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

Structural Information

Molecular Formula
C38H48O22
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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)OCO4)[C@H](O1)C8=CC9=C(C=C8)OCO9
InChI
InChI=1S/C38H48O22/c39-6-22-25(40)28(43)31(46)36(58-22)51-9-23-26(41)29(44)32(47)37(59-23)52-10-24-27(42)30(45)33(48)38(60-24)57-18-5-21-20(55-12-56-21)4-14(18)35-16-8-49-34(15(16)7-50-35)13-1-2-17-19(3-13)54-11-53-17/h1-5,15-16,22-48H,6-12H2/t15-,16-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m0/s1
InChIKey
WMXFTQYMJYZSGZ-GWBHEEHPSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

856.26373 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.27101 282.5
[M+Na]+ 879.25295 283.3
[M+NH4]+ 874.29755 282.3
[M+K]+ 895.22689 291.2
[M-H]- 855.25645 277.2
[M+Na-2H]- 877.23840 292.1
[M]+ 856.26318 281.1
[M]- 856.26428 281.1
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

No patent data available for this compound.