CID 171119418

Bufogarlide a

Structural Information

Molecular Formula
C24H26O4
SMILES
C[C@]12CC[C@H]3[C@H](C1=C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)CCC5=CC(=O)C=C[C@]35C
InChI
InChI=1S/C24H26O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(17)12-20(26)22(24)14-3-6-21(27)28-13-14/h3,6-7,9,11-13,17-18,20,22,26H,4-5,8,10H2,1-2H3/t17-,18+,20+,22+,23+,24+/m1/s1
InChIKey
DIPHQDQGJLUJKA-DGUSCJRRSA-N
Compound name
5-[(8R,9S,10R,13R,16S,17S)-16-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1831 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.19038 189.8
[M+Na]+ 401.17232 198.4
[M-H]- 377.17582 198.2
[M+NH4]+ 396.21692 208.5
[M+K]+ 417.14626 193.1
[M+H-H2O]+ 361.18036 181.7
[M+HCOO]- 423.18130 201.6
[M+CH3COO]- 437.19695 199.7
[M+Na-2H]- 399.15777 191.7
[M]+ 378.18255 188.1
[M]- 378.18365 188.1
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.