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]+ 350.18968 183.5
[M+Na]+ 372.17162 184.2
[M-H]- 348.17512 186.8
[M+NH4]+ 367.21622 194.3
[M+K]+ 388.14556 180.3
[M+H-H2O]+ 332.17966 174.3
[M+HCOO]- 394.18060 195.5
[M+CH3COO]- 408.19625 216.1
[M+Na-2H]- 370.15707 181.4
[M]+ 349.18185 180.9
[M]- 349.18295 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.