CID 214262

27953-67-9

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]+ 371.21518 188.4
[M+Na]+ 393.19712 195.0
[M-H]- 369.20062 194.3
[M+NH4]+ 388.24172 210.1
[M+K]+ 409.17106 188.4
[M+H-H2O]+ 353.20516 182.0
[M+HCOO]- 415.20610 195.5
[M+CH3COO]- 429.22175 197.1
[M+Na-2H]- 391.18257 185.5
[M]+ 370.20735 183.8
[M]- 370.20845 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.