CID 171118548

3-o-(beta-d-glucopyranosyl)-3beta,14beta-dihydroxy-16beta-acetoxy-19-oxo-5alpha-bufa-20,22-dienolide

Structural Information

Molecular Formula
C32H44O12
SMILES
CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C32H44O12/c1-16(35)42-22-12-32(40)21-5-4-18-11-19(43-29-28(39)27(38)26(37)23(13-33)44-29)7-10-31(18,15-34)20(21)8-9-30(32,2)25(22)17-3-6-24(36)41-14-17/h3,6,14-15,18-23,25-29,33,37-40H,4-5,7-13H2,1-2H3/t18-,19-,20-,21+,22-,23+,25-,26+,27-,28+,29+,30+,31+,32-/m0/s1
InChIKey
LWFHMONKRXBYQM-BKPWQFKPSA-N
Compound name
[(3S,5S,8R,9S,10R,13R,14S,16S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.28326 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.29054 238.9
[M+Na]+ 643.27248 239.5
[M-H]- 619.27598 242.7
[M+NH4]+ 638.31708 244.2
[M+K]+ 659.24642 240.8
[M+H-H2O]+ 603.28052 232.1
[M+HCOO]- 665.28146 232.9
[M+CH3COO]- 679.29711 258.7
[M+Na-2H]- 641.25793 259.7
[M]+ 620.28271 246.1
[M]- 620.28381 246.1
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.