CID 56972

Androst-4-en-3-one, 17alpha-hydroxy-17-(2-(isopropylamino)-4-thiazolyl)-

Structural Information

Molecular Formula
C25H36N2O2S
SMILES
CC(C)NC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O
InChI
InChI=1S/C25H36N2O2S/c1-15(2)26-22-27-21(14-30-22)25(29)12-9-20-18-6-5-16-13-17(28)7-10-23(16,3)19(18)8-11-24(20,25)4/h13-15,18-20,29H,5-12H2,1-4H3,(H,26,27)/t18-,19+,20+,23+,24+,25+/m1/s1
InChIKey
CFMGDMFPQAVEBN-MWGRHRFLSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.24976 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.25704 201.3
[M+Na]+ 451.23898 206.4
[M-H]- 427.24248 205.7
[M+NH4]+ 446.28358 221.8
[M+K]+ 467.21292 200.3
[M+H-H2O]+ 411.24702 195.4
[M+HCOO]- 473.24796 205.5
[M+CH3COO]- 487.26361 208.3
[M+Na-2H]- 449.22443 198.9
[M]+ 428.24921 198.3
[M]- 428.25031 198.3
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.