CID 57230

17-beta-(2-(n-ethylanilino)-4-thiazolyl)androst-4-ene-3-beta,17-alpha-diol

Structural Information

Molecular Formula
C30H40N2O2S
SMILES
CCN(C1=CC=CC=C1)C2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O
InChI
InChI=1S/C30H40N2O2S/c1-4-32(21-8-6-5-7-9-21)27-31-26(19-35-27)30(34)17-14-25-23-11-10-20-18-22(33)12-15-28(20,2)24(23)13-16-29(25,30)3/h5-9,18-19,22-25,33-34H,4,10-17H2,1-3H3/t22-,23+,24-,25-,28-,29-,30-/m0/s1
InChIKey
AMCODAOHAKUCKB-WKPYSDFXSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-17-[2-(N-ethylanilino)-1,3-thiazol-4-yl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.28104 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.28832 216.5
[M+Na]+ 515.27026 220.5
[M-H]- 491.27376 223.7
[M+NH4]+ 510.31486 233.8
[M+K]+ 531.24420 214.1
[M+H-H2O]+ 475.27830 208.0
[M+HCOO]- 537.27924 220.4
[M+CH3COO]- 551.29489 222.3
[M+Na-2H]- 513.25571 213.5
[M]+ 492.28049 213.2
[M]- 492.28159 213.2
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.