CID 164921580

Ck-586

Structural Information

Molecular Formula
C21H25F2N3O3
SMILES
CC1CCC(CC1)N2CC(=O)N(C3(C2=O)CN(C3)C=O)CC4=CC(=C(C=C4)F)F
InChI
InChI=1S/C21H25F2N3O3/c1-14-2-5-16(6-3-14)25-10-19(28)26(9-15-4-7-17(22)18(23)8-15)21(20(25)29)11-24(12-21)13-27/h4,7-8,13-14,16H,2-3,5-6,9-12H2,1H3
InChIKey
HLMGUFOCTBBSLK-UHFFFAOYSA-N
Compound name
5-[(3,4-difluorophenyl)methyl]-8-(4-methylcyclohexyl)-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

405.1864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.19368 198.3
[M+Na]+ 428.17562 203.9
[M-H]- 404.17912 201.9
[M+NH4]+ 423.22022 200.7
[M+K]+ 444.14956 201.0
[M+H-H2O]+ 388.18366 180.2
[M+HCOO]- 450.18460 205.9
[M+CH3COO]- 464.20025 227.1
[M+Na-2H]- 426.16107 193.7
[M]+ 405.18585 199.5
[M]- 405.18695 199.5
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