CID 3079578

3-beta-hydroxy-17-beta-(n-methyl-n-cyanomethylamino)-5-alpha-androstane hydrochloride

Structural Information

Molecular Formula
C22H36N2O
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4(C3CC[C@@H]4N(C)CC#N)C)O
InChI
InChI=1S/C22H36N2O/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(24(3)13-12-23)22(18,2)11-9-19(17)21/h15-20,25H,4-11,13-14H2,1-3H3/t15-,16-,17?,18?,19?,20-,21-,22-/m0/s1
InChIKey
UZMFFZKSXJLFOD-YJDPPJCNSA-N
Compound name
2-[[(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylamino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.28278 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.29006 188.7
[M+Na]+ 367.27200 195.4
[M+NH4]+ 362.31660 196.9
[M+K]+ 383.24594 183.3
[M-H]- 343.27550 184.2
[M+Na-2H]- 365.25745 187.5
[M]+ 344.28223 187.6
[M]- 344.28333 187.6
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

No patent data available for this compound.