CID 10265807

Androsta-1,4,9(11)-triene-3,17-dione

Structural Information

Molecular Formula
C19H22O2
SMILES
C[C@]12CC=C3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C
InChI
InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7-9,11,14-15H,3-6,10H2,1-2H3/t14-,15-,18-,19-/m0/s1
InChIKey
NNPWVPDIRNJLIN-LNMJFAINSA-N
Compound name
(8S,10S,13S,14S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

282.162 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16928 167.1
[M+Na]+ 305.15122 175.4
[M-H]- 281.15472 172.8
[M+NH4]+ 300.19582 191.9
[M+K]+ 321.12516 169.5
[M+H-H2O]+ 265.15926 160.6
[M+HCOO]- 327.16020 181.6
[M+CH3COO]- 341.17585 178.5
[M+Na-2H]- 303.13667 170.3
[M]+ 282.16145 163.6
[M]- 282.16255 163.6
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