CID 57043

Androst-4-ene-3-beta,17-alpha-diol, 17-beta-(2-(cyclohexylamino)-4-thiazolyl)-, monohydrate

Structural Information

Molecular Formula
C28H42N2O2S
SMILES
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6CCCCC6)O)C)O
InChI
InChI=1S/C28H42N2O2S/c1-26-13-10-20(31)16-18(26)8-9-21-22(26)11-14-27(2)23(21)12-15-28(27,32)24-17-33-25(30-24)29-19-6-4-3-5-7-19/h16-17,19-23,31-32H,3-15H2,1-2H3,(H,29,30)/t20-,21+,22-,23-,26-,27-,28-/m0/s1
InChIKey
DFGKEEPDJZFVRO-RSFKWRCVSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-17-[2-(cyclohexylamino)-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

470.2967 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.30398 210.1
[M+Na]+ 493.28592 216.4
[M+NH4]+ 488.33052 223.3
[M+K]+ 509.25986 205.3
[M-H]- 469.28942 215.3
[M+Na-2H]- 491.27137 214.8
[M]+ 470.29615 213.2
[M]- 470.29725 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.