CID 70686443

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

Structural Information

Molecular Formula
C26H28O12
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)O)O)O)OCO4)[C@H](O1)C6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C26H28O12/c27-6-20-21(28)22(29)23(30)26(38-20)37-16-5-19-18(35-10-36-19)4-12(16)25-14-8-31-24(13(14)7-32-25)11-1-2-15-17(3-11)34-9-33-15/h1-5,13-14,20-30H,6-10H2/t13-,14-,20+,21+,22-,23+,24+,25+,26+/m0/s1
InChIKey
HVDZWQPYIXKSCL-LFZZSFSNSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[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]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

36
Patents

532.1581 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.16538 210.9
[M+Na]+ 555.14732 218.3
[M+NH4]+ 550.19192 214.9
[M+K]+ 571.12126 243.4
[M-H]- 531.15082 222.1
[M+Na-2H]- 553.13277 239.6
[M]+ 532.15755 214.9
[M]- 532.15865 214.9
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