CID 15958497

Bufalyl .beta.-d-glucoside

Structural Information

Molecular Formula
C30H44O9
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CCC4C5=COC(=O)C=C5)O)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C30H44O9/c1-28-10-7-18(38-27-26(35)25(34)24(33)22(14-31)39-27)13-17(28)4-5-21-20(28)8-11-29(2)19(9-12-30(21,29)36)16-3-6-23(32)37-15-16/h3,6,15,17-22,24-27,31,33-36H,4-5,7-14H2,1-2H3/t17-,18-,19?,20+,21-,22-,24-,25+,26-,27+,28+,29-,30+/m1/s1
InChIKey
PHDLRYFJEIFRTF-LLKBUUHOSA-N
Compound name
5-[(3R,5R,8R,9S,10S,13R,14S)-14-hydroxy-10,13-dimethyl-3-[(2S,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-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.2985 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30578 229.0
[M+Na]+ 571.28772 230.9
[M-H]- 547.29122 233.3
[M+NH4]+ 566.33232 237.8
[M+K]+ 587.26166 229.3
[M+H-H2O]+ 531.29576 221.4
[M+HCOO]- 593.29670 224.3
[M+CH3COO]- 607.31235 231.9
[M+Na-2H]- 569.27317 225.7
[M]+ 548.29795 222.9
[M]- 548.29905 222.9
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.