CID 25134245

Cis-4-methyl-n-[(1s)-3-(methylsulfanyl)-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide

Structural Information

Molecular Formula
C18H27N3O2S
SMILES
CC1CCC(CC1)C(=O)N[C@@H](CCSC)C(=O)NC2=CC=NC=C2
InChI
InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13?,14?,16-/m0/s1
InChIKey
OCZKGSPGDOPDAI-XUJLQICISA-N
Compound name
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.1824 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.189676 183.5
[M+Na]+ 372.171618 184.2
[M-H]- 348.175124 186.8
[M+NH4]+ 367.216223 194.3
[M+K]+ 388.145558 180.3
[M+H-H2O]+ 332.179660 174.3
[M+HCOO]- 394.180601 195.5
[M+CH3COO]- 408.196251 216.1
[M+Na-2H]- 370.157066 181.4
[M]+ 349.18185142 180.9
[M]- 349.18294858 180.9
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

No patent data available for this compound.