CID 101928

963-75-7

Structural Information

Molecular Formula
C19H28O
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC=CC4)C
InChI
InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1
InChIKey
ISJVDMWNISUFRJ-HKQXQEGQSA-N
Compound name
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

156
Patents

272.21402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.22130 170.4
[M+Na]+ 295.20324 180.5
[M+NH4]+ 290.24784 184.2
[M+K]+ 311.17718 169.8
[M-H]- 271.20674 174.0
[M+Na-2H]- 293.18869 174.0
[M]+ 272.21347 173.1
[M]- 272.21457 173.1
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