CID 16074189

1h-1,2,4-triazole-1-acetamide, 3-(2-methyl-1-oxopropyl)-n-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-

Structural Information

Molecular Formula
C35H45N5O5
SMILES
CC(C)C(=O)C1=NN(C(=N1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C35H45N5O5/c1-24(2)32(42)33-38-34(35(43)37-28-18-10-12-20-30(28)45-23-26-15-7-4-8-16-26)40(39-33)21-31(41)36-27-17-9-11-19-29(27)44-22-25-13-5-3-6-14-25/h3-8,13-16,24,27-30H,9-12,17-23H2,1-2H3,(H,36,41)(H,37,43)/t27-,28-,29-,30-/m0/s1
InChIKey
UQWNSCNNOWCVQR-KRCBVYEFSA-N
Compound name
5-(2-methylpropanoyl)-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-1,2,4-triazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.34204 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.34932 242.9
[M+Na]+ 638.33126 237.4
[M-H]- 614.33476 251.3
[M+NH4]+ 633.37586 239.1
[M+K]+ 654.30520 233.5
[M+H-H2O]+ 598.33930 228.2
[M+HCOO]- 660.34024 251.3
[M+CH3COO]- 674.35589 266.8
[M+Na-2H]- 636.31671 234.9
[M]+ 615.34149 237.3
[M]- 615.34259 237.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.