CID 57057

96365-56-9

Structural Information

Molecular Formula
C23H32N2O2S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC)O)C
InChI
InChI=1S/C23H32N2O2S/c1-21-9-6-15(26)12-14(21)4-5-16-17(21)7-10-22(2)18(16)8-11-23(22,27)19-13-28-20(24-3)25-19/h12-13,16-18,27H,4-11H2,1-3H3,(H,24,25)/t16-,17+,18+,21+,22+,23+/m1/s1
InChIKey
SXLNVUPUVCGZQU-BZRUYPMDSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-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

400.21844 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.22572 193.1
[M+Na]+ 423.20766 200.7
[M+NH4]+ 418.25226 206.3
[M+K]+ 439.18160 189.9
[M-H]- 399.21116 196.6
[M+Na-2H]- 421.19311 198.0
[M]+ 400.21789 195.9
[M]- 400.21899 195.9
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.