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 212.2
[M-H]- 469.28942 214.9
[M+NH4]+ 488.33052 227.5
[M+K]+ 509.25986 205.1
[M+H-H2O]+ 453.29396 202.3
[M+HCOO]- 515.29490 210.0
[M+CH3COO]- 529.31055 214.7
[M+Na-2H]- 491.27137 206.1
[M]+ 470.29615 201.2
[M]- 470.29725 201.2
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.