CID 214262

Dtxsid90950641

Structural Information

Molecular Formula
C22H30N2OS
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CSC(=N4)N)CCC5=CC(=O)CC[C@]35C
InChI
InChI=1S/C22H30N2OS/c1-21-9-7-14(25)11-13(21)3-4-15-16-5-6-18(19-12-26-20(23)24-19)22(16,2)10-8-17(15)21/h11-12,15-18H,3-10H2,1-2H3,(H2,23,24)/t15-,16-,17-,18+,21-,22-/m0/s1
InChIKey
LBSHCMQCZQSXKN-VABCKDIBSA-N
Compound name
(8S,9S,10R,13S,14S,17S)-17-(2-amino-1,3-thiazol-4-yl)-10,13-dimethyl-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

370.2079 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.215176 188.4
[M+Na]+ 393.197118 195.0
[M-H]- 369.200624 194.3
[M+NH4]+ 388.241723 210.1
[M+K]+ 409.171058 188.4
[M+H-H2O]+ 353.205160 182.0
[M+HCOO]- 415.206101 195.5
[M+CH3COO]- 429.221751 197.1
[M+Na-2H]- 391.182566 185.5
[M]+ 370.20735142 183.8
[M]- 370.20844858 183.8
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.