CID 111113

5941-92-4

Structural Information

Molecular Formula
C20H24O2
SMILES
CC[C@]12CCC3=C([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C20H24O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7,12,18H,3-4,6,8-11H2,1-2H3/t18-,20-/m0/s1
InChIKey
PFKPABPFEUSONI-ICSRJNTNSA-N
Compound name
(13S,14S)-13-ethyl-3-methoxy-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

296.17764 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18492 171.6
[M+Na]+ 319.16686 179.0
[M-H]- 295.17036 177.1
[M+NH4]+ 314.21146 193.9
[M+K]+ 335.14080 173.3
[M+H-H2O]+ 279.17490 164.7
[M+HCOO]- 341.17584 187.1
[M+CH3COO]- 355.19149 182.6
[M+Na-2H]- 317.15231 174.2
[M]+ 296.17709 170.2
[M]- 296.17819 170.2
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

patents stripe