CID 57393

17-alpha-hydroxy-17-beta-(2-(propylamino)-4-thiazolyl)androst-4-en-3-one

Structural Information

Molecular Formula
C25H36N2O2S
SMILES
CCCNC1=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/c1-4-13-26-22-27-21(15-30-22)25(29)12-9-20-18-6-5-16-14-17(28)7-10-23(16,2)19(18)8-11-24(20,25)3/h14-15,18-20,29H,4-13H2,1-3H3,(H,26,27)/t18-,19+,20+,23+,24+,25+/m1/s1
InChIKey
HTSPJQAZUNNQKQ-MWGRHRFLSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(propylamino)-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

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.25704 200.9
[M+Na]+ 451.23898 206.5
[M-H]- 427.24248 205.4
[M+NH4]+ 446.28358 221.5
[M+K]+ 467.21292 199.7
[M+H-H2O]+ 411.24702 194.6
[M+HCOO]- 473.24796 206.3
[M+CH3COO]- 487.26361 208.2
[M+Na-2H]- 449.22443 199.5
[M]+ 428.24921 198.5
[M]- 428.25031 198.5
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.