CID 57150

Androst-4-ene-3-beta,17-alpha-diol, 17-beta-(2-(p-toluidino)-4-thiazolyl)-, ethanolate

Structural Information

Molecular Formula
C29H38N2O2S
SMILES
CC1=CC=C(C=C1)NC2=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/C29H38N2O2S/c1-18-4-7-20(8-5-18)30-26-31-25(17-34-26)29(33)15-12-24-22-9-6-19-16-21(32)10-13-27(19,2)23(22)11-14-28(24,29)3/h4-5,7-8,16-17,21-24,32-33H,6,9-15H2,1-3H3,(H,30,31)/t21-,22+,23-,24-,27-,28-,29-/m0/s1
InChIKey
DXKQDMCHKHBOJP-FCQGIAGDSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylanilino)-1,3-thiazol-4-yl]-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

478.2654 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.27268 211.0
[M+Na]+ 501.25462 220.3
[M+NH4]+ 496.29922 224.3
[M+K]+ 517.22856 208.4
[M-H]- 477.25812 217.0
[M+Na-2H]- 499.24007 217.8
[M]+ 478.26485 214.9
[M]- 478.26595 214.9
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.