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]+ 549.305776 229.0
[M+Na]+ 571.287718 230.9
[M-H]- 547.291224 233.3
[M+NH4]+ 566.332323 237.8
[M+K]+ 587.261658 229.3
[M+H-H2O]+ 531.295760 221.4
[M+HCOO]- 593.296701 224.3
[M+CH3COO]- 607.312351 231.9
[M+Na-2H]- 569.273166 225.7
[M]+ 548.29795142 222.9
[M]- 548.29904858 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.