CID 146000859

Beesioside o

Structural Information

Molecular Formula
C37H58O10
SMILES
CC(=O)O[C@H]1[C@H]2C([C@@]3([C@@]1([C@@H]4CC[C@@H]5[C@@]6([C@]4(C6)CC3)CC[C@@H](C5(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)[C@@]8(CC[C@](O2)(O8)C(C)(C)O)C
InChI
InChI=1S/C37H58O10/c1-19(38)44-28-26-27(33(7)14-16-37(46-26,47-33)31(4,5)42)32(6)13-15-36-18-35(36)12-11-23(45-29-25(41)24(40)20(39)17-43-29)30(2,3)21(35)9-10-22(36)34(28,32)8/h20-29,39-42H,9-18H2,1-8H3/t20-,21+,22+,23+,24+,25-,26-,27?,28+,29+,32-,33+,34-,35-,36+,37+/m1/s1
InChIKey
WNDAONQOFISAOL-JDBZRGMSSA-N
Compound name
[(1S,3R,6S,8R,11S,13R,16R,17S,18R,19R,21S)-21-(2-hydroxypropan-2-yl)-1,3,12,12,17-pentamethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-20,24-dioxaheptacyclo[19.2.1.02,19.03,17.06,8.06,16.08,13]tetracosan-18-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.403 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.41028 261.0
[M+Na]+ 685.39222 264.9
[M-H]- 661.39572 259.2
[M+NH4]+ 680.43682 262.0
[M+K]+ 701.36616 260.4
[M+H-H2O]+ 645.40026 250.6
[M+HCOO]- 707.40120 263.6
[M+CH3COO]- 721.41685 266.8
[M+Na-2H]- 683.37767 274.5
[M]+ 662.40245 262.4
[M]- 662.40355 262.4
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.