CID 12358889

Bufogenin b

Structural Information

Molecular Formula
C24H34O5
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=COC(=O)C=C5)O)O)C)O
InChI
InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19+,21+,22+,23-,24+/m1/s1
InChIKey
MWFCMSURKYLINK-QDLCSJEJSA-N
Compound name
5-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-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
1
Annotation Hits

3
References

41
Patents

402.24063 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 196.1
[M+Na]+ 425.22985 204.9
[M+NH4]+ 420.27445 208.0
[M+K]+ 441.20379 195.3
[M-H]- 401.23335 200.0
[M+Na-2H]- 423.21530 198.9
[M]+ 402.24008 198.8
[M]- 402.24118 198.8
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

patents stripe