CID 57057

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

Structural Information

Molecular Formula
C23H32N2O2S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC)O)C
InChI
InChI=1S/C23H32N2O2S/c1-21-9-6-15(26)12-14(21)4-5-16-17(21)7-10-22(2)18(16)8-11-23(22,27)19-13-28-20(24-3)25-19/h12-13,16-18,27H,4-11H2,1-3H3,(H,24,25)/t16-,17+,18+,21+,22+,23+/m1/s1
InChIKey
SXLNVUPUVCGZQU-BZRUYPMDSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-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

400.21844 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.225716 193.1
[M+Na]+ 423.207658 199.6
[M-H]- 399.211164 198.1
[M+NH4]+ 418.252263 214.9
[M+K]+ 439.181598 193.2
[M+H-H2O]+ 383.215700 187.1
[M+HCOO]- 445.216641 199.2
[M+CH3COO]- 459.232291 201.2
[M+Na-2H]- 421.193106 192.6
[M]+ 400.21789142 190.1
[M]- 400.21898858 190.1
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.