CID 19467

12-beta-hydroxybufalin [german]

Structural Information

Molecular Formula
C24H34O5
SMILES
C[C@]12CC[C@@H](C[C@H]1CCC3C2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
InChI
InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-19(22)12-20(26)23(2)17(8-10-24(18,23)28)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18?,19?,20-,22+,23+,24+/m1/s1
InChIKey
MDAMKPSXKUKLHO-WYEWHCNHSA-N
Compound name
5-[(3S,5R,10S,12R,13S,14S,17R)-3,12,14-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

0
References

0
Patents

402.24063 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.