CID 56899

17-beta-(2-(methylamino)-4-thiazolyl)androst-4-en-3-one

Structural Information

Molecular Formula
C23H32N2OS
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CSC(=N4)NC)CCC5=CC(=O)CC[C@]35C
InChI
InChI=1S/C23H32N2OS/c1-22-10-8-15(26)12-14(22)4-5-16-17-6-7-19(20-13-27-21(24-3)25-20)23(17,2)11-9-18(16)22/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t16-,17-,18-,19+,22-,23-/m0/s1
InChIKey
QXMDNFHOPKWABW-XAFQUIJGSA-N
Compound name
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.22354 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.23082 191.7
[M+Na]+ 407.21276 197.7
[M-H]- 383.21626 197.9
[M+NH4]+ 402.25736 213.0
[M+K]+ 423.18670 191.3
[M+H-H2O]+ 367.22080 185.0
[M+HCOO]- 429.22174 199.1
[M+CH3COO]- 443.23739 200.1
[M+Na-2H]- 405.19821 189.3
[M]+ 384.22299 188.2
[M]- 384.22409 188.2
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.