CID 65886

Minamestane

Structural Information

Molecular Formula
C19H23NO2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=C(C(=O)C=C[C@]34C)N
InChI
InChI=1S/C19H23NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h3-4,8,10-13H,5-7,9,20H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
InChIKey
DAKHYLIFCYPHQW-KZQROQTASA-N
Compound name
(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

399
Patents

297.17288 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.180156 169.8
[M+Na]+ 320.162098 178.1
[M-H]- 296.165604 175.0
[M+NH4]+ 315.206703 193.6
[M+K]+ 336.136038 172.0
[M+H-H2O]+ 280.170140 163.6
[M+HCOO]- 342.171081 184.6
[M+CH3COO]- 356.186731 180.7
[M+Na-2H]- 318.147546 172.2
[M]+ 297.17233142 165.3
[M]- 297.17342858 165.3
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