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 211.1
[M+Na]+ 499.20260 217.5
[M-H]- 475.20610 219.1
[M+NH4]+ 494.24720 229.1
[M+K]+ 515.17654 210.4
[M+H-H2O]+ 459.21064 203.0
[M+HCOO]- 521.21158 217.2
[M+CH3COO]- 535.22723 218.1
[M+Na-2H]- 497.18805 209.8
[M]+ 476.21283 208.4
[M]- 476.21393 208.4
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.