CID 57017

17-beta-(2-(butylamino)-4-thiazolyl)-17-alpha-hydroxy-androst-4-en-3-one

Structural Information

Molecular Formula
C26H38N2O2S
SMILES
CCCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O
InChI
InChI=1S/C26H38N2O2S/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/h15-16,19-21,30H,4-14H2,1-3H3,(H,27,28)/t19-,20+,21+,24+,25+,26+/m1/s1
InChIKey
COTSXCQMTTXIGN-MTVQHZRTSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-[2-(butylamino)-1,3-thiazol-4-yl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.2654 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.27268 204.8
[M+Na]+ 465.25462 209.8
[M-H]- 441.25812 209.0
[M+NH4]+ 460.29922 224.8
[M+K]+ 481.22856 203.0
[M+H-H2O]+ 425.26266 198.3
[M+HCOO]- 487.26360 209.8
[M+CH3COO]- 501.27925 211.6
[M+Na-2H]- 463.24007 202.9
[M]+ 442.26485 202.6
[M]- 442.26595 202.6
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.