CID 57020

17-beta-(2-(butylamino)-4-thiazolyl)androst-4-ene-3-beta,17-alpha-diol dihydrate

Structural Information

Molecular Formula
C26H40N2O2S
SMILES
CCCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@@H](CC[C@]45C)O)C)O
InChI
InChI=1S/C26H40N2O2S/c1-4-5-14-27-23-28-22(16-31-23)26(30)13-10-21-19-7-6-17-15-18(29)8-11-24(17,2)20(19)9-12-25(21,26)3/h15-16,18-21,29-30H,4-14H2,1-3H3,(H,27,28)/t18-,19-,20+,21+,24+,25+,26+/m1/s1
InChIKey
URMNKCHMVOWBCH-PYYKUZOASA-N
Compound name
(3R,8R,9S,10R,13S,14S,17R)-17-[2-(butylamino)-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

444.28104 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.28832 204.7
[M+Na]+ 467.27026 209.1
[M-H]- 443.27376 207.6
[M+NH4]+ 462.31486 224.0
[M+K]+ 483.24420 202.0
[M+H-H2O]+ 427.27830 198.6
[M+HCOO]- 489.27924 208.0
[M+CH3COO]- 503.29489 210.8
[M+Na-2H]- 465.25571 202.8
[M]+ 444.28049 201.6
[M]- 444.28159 201.6
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.