CID 157009819

3-o-(beta-d-glucopyranosyl)-soyasapogenol b

Structural Information

Molecular Formula
C36H60O8
SMILES
C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C1CC(C[C@H]2O)(C)C)C
InChI
InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-26(44-30-29(42)28(41)27(40)22(18-37)43-30)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)25(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25-,26+,27-,28+,29-,30+,32-,33+,34+,35-,36-/m1/s1
InChIKey
SOMDRJIVEKIXDG-DNKSPJKBSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.42883 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.43611 239.8
[M+Na]+ 643.41805 243.4
[M+NH4]+ 638.46265 251.6
[M+K]+ 659.39199 229.6
[M-H]- 619.42155 241.4
[M+Na-2H]- 641.40350 240.2
[M]+ 620.42828 241.3
[M]- 620.42938 241.3
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.