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]+ 415.241376 197.1
[M+Na]+ 437.223318 203.1
[M-H]- 413.226824 201.8
[M+NH4]+ 432.267923 218.2
[M+K]+ 453.197258 196.5
[M+H-H2O]+ 397.231360 190.8
[M+HCOO]- 459.232301 202.7
[M+CH3COO]- 473.247951 204.7
[M+Na-2H]- 435.208766 196.1
[M]+ 414.23355142 194.3
[M]- 414.23464858 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.