CID 9547215

Bufalin

Structural Information

Molecular Formula
C24H34O4
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
InChI
InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
InChIKey
QEEBRPGZBVVINN-BMPKRDENSA-N
Compound name
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-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
5
Annotation Hits

434
References

1751
Patents

386.2457 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25298 194.4
[M+Na]+ 409.23492 199.7
[M-H]- 385.23842 199.9
[M+NH4]+ 404.27952 213.6
[M+K]+ 425.20886 194.5
[M+H-H2O]+ 369.24296 186.5
[M+HCOO]- 431.24390 200.0
[M+CH3COO]- 445.25955 201.9
[M+Na-2H]- 407.22037 194.8
[M]+ 386.24515 187.6
[M]- 386.24625 187.6
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.