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]+ 621.436106 249.2
[M+Na]+ 643.418048 252.0
[M-H]- 619.421554 247.6
[M+NH4]+ 638.462653 261.3
[M+K]+ 659.391988 249.8
[M+H-H2O]+ 603.426090 240.3
[M+HCOO]- 665.427031 235.9
[M+CH3COO]- 679.442681 260.8
[M+Na-2H]- 641.403496 246.8
[M]+ 620.42828142 243.0
[M]- 620.42937858 243.0
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.