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 185.8
[M+Na]+ 367.27200 193.0
[M-H]- 343.27550 189.0
[M+NH4]+ 362.31660 205.6
[M+K]+ 383.24594 181.5
[M+H-H2O]+ 327.28004 173.7
[M+HCOO]- 389.28098 192.5
[M+CH3COO]- 403.29663 192.7
[M+Na-2H]- 365.25745 184.6
[M]+ 344.28223 173.8
[M]- 344.28333 173.8
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.