CID 56965

17-beta-(2-(ethylamino)-4-thiazolyl)-17-alpha-hydroxyandrost-4-en-3-one

Structural Information

Molecular Formula
C24H34N2O2S
SMILES
CCNC1=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/C24H34N2O2S/c1-4-25-21-26-20(14-29-21)24(28)12-9-19-17-6-5-15-13-16(27)7-10-22(15,2)18(17)8-11-23(19,24)3/h13-14,17-19,28H,4-12H2,1-3H3,(H,25,26)/t17-,18+,19+,22+,23+,24+/m1/s1
InChIKey
HRFKXXIXEPTBPC-PDUMRIMRSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-[2-(ethylamino)-1,3-thiazol-4-yl]-17-hydroxy-10,13-dimethyl-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

414.2341 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.24138 197.1
[M+Na]+ 437.22332 203.1
[M-H]- 413.22682 201.8
[M+NH4]+ 432.26792 218.2
[M+K]+ 453.19726 196.5
[M+H-H2O]+ 397.23136 190.8
[M+HCOO]- 459.23230 202.7
[M+CH3COO]- 473.24795 204.7
[M+Na-2H]- 435.20877 196.1
[M]+ 414.23355 194.3
[M]- 414.23465 194.3
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.