CID 54580850

Chembl1770724

Structural Information

Molecular Formula
C30H34F2N6O4
SMILES
CC(C)(C1=CN=C2N1C[C@@H](CC[C@H]2NC(=O)N3CCC4(CC3)C5=C(NC(=O)O4)N=CC=C5)C6=C(C(=CC=C6)F)F)OC
InChI
InChI=1S/C30H34F2N6O4/c1-29(2,41-3)23-16-34-26-22(10-9-18(17-38(23)26)19-6-4-8-21(31)24(19)32)35-27(39)37-14-11-30(12-15-37)20-7-5-13-33-25(20)36-28(40)42-30/h4-8,13,16,18,22H,9-12,14-15,17H2,1-3H3,(H,35,39)(H,33,36,40)/t18-,22-/m1/s1
InChIKey
FAEQDNJQJXKVTM-XMSQKQJNSA-N
Compound name
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

580.261 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.26828 238.4
[M+Na]+ 603.25022 245.0
[M+NH4]+ 598.29482 240.9
[M+K]+ 619.22416 241.5
[M-H]- 579.25372 239.4
[M+Na-2H]- 601.23567 239.3
[M]+ 580.26045 239.3
[M]- 580.26155 239.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe