CID 9887557

N-[(1s)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

Structural Information

Molecular Formula
C21H35N5O3
SMILES
CN1CCC(CC1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3
InChI
InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
InChIKey
IRSOCWQJNYLTDD-SFHVURJKSA-N
Compound name
N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

405.274 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.28128 194.8
[M+Na]+ 428.26322 194.0
[M-H]- 404.26672 196.7
[M+NH4]+ 423.30782 199.9
[M+K]+ 444.23716 190.1
[M+H-H2O]+ 388.27126 177.6
[M+HCOO]- 450.27220 199.3
[M+CH3COO]- 464.28785 233.0
[M+Na-2H]- 426.24867 192.2
[M]+ 405.27345 178.6
[M]- 405.27455 178.6
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