CID 145999095

Beesioside m

Structural Information

Molecular Formula
C36H58O11
SMILES
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5CC[C@H]4[C@@]1([C@@H]([C@@H]([C@@H]2C6(CC[C@@H](O6)C(C)(C)O)C)O)OC(=O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
InChI
InChI=1S/C36H58O11/c1-30(2)19-8-9-20-34(7)27(46-29(41)42)25(40)26(33(6)12-10-22(47-33)31(3,4)43)32(34,5)14-15-36(20)17-35(19,36)13-11-21(30)45-28-24(39)23(38)18(37)16-44-28/h18-28,37-40,43H,8-17H2,1-7H3,(H,41,42)/t18-,19+,20+,21+,22-,23+,24-,25-,26+,27-,28+,32-,33?,34-,35-,36+/m1/s1
InChIKey
KLGUMHWPOIANFG-AFJRBRIOSA-N
Compound name
[(1S,3R,6S,8R,11R,12S,13S,14R,15R,16R)-14-hydroxy-15-[(5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.3979 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.40518 245.9
[M+Na]+ 689.38712 251.6
[M-H]- 665.39062 244.7
[M+NH4]+ 684.43172 247.5
[M+K]+ 705.36106 246.3
[M+H-H2O]+ 649.39516 232.8
[M+HCOO]- 711.39610 249.3
[M+CH3COO]- 725.41175 252.9
[M+Na-2H]- 687.37257 262.3
[M]+ 666.39735 247.2
[M]- 666.39845 247.2
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.