CID 146001046

Beesioside k

Structural Information

Molecular Formula
C37H58O11
SMILES
CC(=O)O[C@@H]1[C@H]2[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3([C@@H]1O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)CO[C@]8(CCC2(O8)C)C(C)(C)O
InChI
InChI=1S/C37H58O11/c1-19(38)46-26-27-32(6)12-15-37(48-32,31(4,5)43)45-18-36(27)14-13-35-17-34(35)11-10-23(47-29-25(41)24(40)20(39)16-44-29)30(2,3)21(34)8-9-22(35)33(36,7)28(26)42/h20-29,39-43H,8-18H2,1-7H3/t20-,21+,22+,23+,24+,25-,26-,27-,28-,29+,32?,33-,34-,35+,36+,37+/m1/s1
InChIKey
QSNYUAFLCYWOJS-RKJIBDNRSA-N
Compound name
[(2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-4-hydroxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.3979 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.40518 251.8
[M+Na]+ 701.38712 250.0
[M-H]- 677.39062 246.9
[M+NH4]+ 696.43172 249.6
[M+K]+ 717.36106 238.8
[M+H-H2O]+ 661.39516 237.6
[M+HCOO]- 723.39610 251.3
[M+CH3COO]- 737.41175 254.7
[M+Na-2H]- 699.37257 262.5
[M]+ 678.39735 249.1
[M]- 678.39845 249.1
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.