CID 21116124

Benzotest

Structural Information

Molecular Formula
C26H38O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4CCCCC4)CCC5=CC(=O)CC[C@]35C
InChI
InChI=1S/C26H38O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h16-17,20-23H,3-15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1
InChIKey
YKNXICSCSYLTHK-IXKNJLPQSA-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] cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

41
Patents

398.2821 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.28938 203.7
[M+Na]+ 421.27132 211.3
[M+NH4]+ 416.31592 215.7
[M+K]+ 437.24526 201.3
[M-H]- 397.27482 207.7
[M+Na-2H]- 419.25677 205.4
[M]+ 398.28155 206.0
[M]- 398.28265 206.0
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