CID 56842614

38965-27-4

Structural Information

Molecular Formula
C25H38O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CC(C)(C)C)CCC4=CC(=O)CC[C@]34C
InChI
InChI=1S/C25H38O3/c1-23(2,3)15-22(27)28-21-9-8-19-18-7-6-16-14-17(26)10-12-24(16,4)20(18)11-13-25(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21-,24-,25-/m0/s1
InChIKey
LVMDQTKLLVECJT-FYVXYBBASA-N
Compound name
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.2821 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.28938 199.7
[M+Na]+ 409.27132 203.1
[M-H]- 385.27482 203.1
[M+NH4]+ 404.31592 219.9
[M+K]+ 425.24526 198.2
[M+H-H2O]+ 369.27936 193.7
[M+HCOO]- 431.28030 206.4
[M+CH3COO]- 445.29595 222.9
[M+Na-2H]- 407.25677 198.3
[M]+ 386.28155 195.5
[M]- 386.28265 195.5
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.