CID 19467

12-beta-hydroxybufalin

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]+ 403.247906 197.1
[M+Na]+ 425.229848 202.7
[M-H]- 401.233354 201.6
[M+NH4]+ 420.274453 215.2
[M+K]+ 441.203788 197.7
[M+H-H2O]+ 385.237890 190.1
[M+HCOO]- 447.238831 201.3
[M+CH3COO]- 461.254481 204.2
[M+Na-2H]- 423.215296 197.2
[M]+ 402.24008142 190.7
[M]- 402.24117858 190.7
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.