CID 57495136

Methyldienolone

Structural Information

Molecular Formula
C19H26O2
SMILES
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C)O
InChI
InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,16-17,21H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1
InChIKey
RDJBOAMEIJEKEY-XWSJACJDSA-N
Compound name
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

286.19327 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.20055 170.3
[M+Na]+ 309.18249 176.9
[M-H]- 285.18599 174.1
[M+NH4]+ 304.22709 194.2
[M+K]+ 325.15643 170.9
[M+H-H2O]+ 269.19053 164.2
[M+HCOO]- 331.19147 181.6
[M+CH3COO]- 345.20712 180.3
[M+Na-2H]- 307.16794 172.1
[M]+ 286.19272 164.3
[M]- 286.19382 164.3
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