CID 107437

Estr-4-en-17-one

Structural Information

Molecular Formula
C18H26O
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CCCC[C@H]34
InChI
InChI=1S/C18H26O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h4,13-16H,2-3,5-11H2,1H3/t13-,14+,15+,16-,18-/m0/s1
InChIKey
OLYAEHZZXXLNQQ-QXUSFIETSA-N
Compound name
(8R,9S,10R,13S,14S)-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

258.19836 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.20564 165.1
[M+Na]+ 281.18758 175.4
[M+NH4]+ 276.23218 177.7
[M+K]+ 297.16152 166.6
[M-H]- 257.19108 168.9
[M+Na-2H]- 279.17303 167.7
[M]+ 258.19781 167.7
[M]- 258.19891 167.7
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