CID 16074240

Schembl14078559

Structural Information

Molecular Formula
C34H43N5O6
SMILES
CCOC(=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/C34H43N5O6/c1-2-43-34(42)31-37-32(33(41)36-27-18-10-12-20-29(27)45-23-25-15-7-4-8-16-25)39(38-31)21-30(40)35-26-17-9-11-19-28(26)44-22-24-13-5-3-6-14-24/h3-8,13-16,26-29H,2,9-12,17-23H2,1H3,(H,35,40)(H,36,41)/t26-,27-,28-,29-/m0/s1
InChIKey
CBLYNHNDWODOMP-DZUOILHNSA-N
Compound name
ethyl 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

617.32135 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.32863 241.0
[M+Na]+ 640.31057 236.0
[M-H]- 616.31407 249.6
[M+NH4]+ 635.35517 237.1
[M+K]+ 656.28451 232.5
[M+H-H2O]+ 600.31861 225.9
[M+HCOO]- 662.31955 250.8
[M+CH3COO]- 676.33520 264.7
[M+Na-2H]- 638.29602 234.8
[M]+ 617.32080 236.8
[M]- 617.32190 236.8
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

patents stripe