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

3
Annotation Hits: 0
References: 83
Patents: 286.19327 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.200546	170.3
[M+Na]+	309.182488	176.9
[M-H]-	285.185994	174.1
[M+NH4]+	304.227093	194.2
[M+K]+	325.156428	170.9
[M+H-H2O]+	269.190530	164.2
[M+HCOO]-	331.191471	181.6
[M+CH3COO]-	345.207121	180.3
[M+Na-2H]-	307.167936	172.1
[M]+	286.19272142	164.3
[M]-	286.19381858	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe