CID 24833715

Androst-4-ene-3,11-dione, 17-beta-(2-anilino-4-thiazolyl)-17-alpha-hydroxy-

Structural Information

Molecular Formula
C28H32N2O3S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6=CC=CC=C6)O)C
InChI
InChI=1S/C28H32N2O3S/c1-26-12-10-19(31)14-17(26)8-9-20-21-11-13-28(33,27(21,2)15-22(32)24(20)26)23-16-34-25(30-23)29-18-6-4-3-5-7-18/h3-7,14,16,20-21,24,33H,8-13,15H2,1-2H3,(H,29,30)/t20-,21-,24+,26-,27-,28-/m0/s1
InChIKey
NWALWVBGQQLNBK-FEHSMJKKSA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-(2-anilino-1,3-thiazol-4-yl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.21338 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.22066 209.9
[M+Na]+ 499.20260 219.4
[M+NH4]+ 494.24720 222.6
[M+K]+ 515.17654 207.8
[M-H]- 475.20610 215.4
[M+Na-2H]- 497.18805 217.0
[M]+ 476.21283 213.7
[M]- 476.21393 213.7
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.