CID 16074188

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[[(1s,2s)-2-(cyclohexylmethoxy)cyclohexyl]carbamoyl]-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C32H45N5O6
SMILES
C1CCC(CC1)CO[C@H]2CCCC[C@@H]2NC(=O)C3=NC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C32H45N5O6/c38-28(33-24-15-7-9-17-26(24)42-20-22-11-3-1-4-12-22)19-37-30(35-29(36-37)32(40)41)31(39)34-25-16-8-10-18-27(25)43-21-23-13-5-2-6-14-23/h1,3-4,11-12,23-27H,2,5-10,13-21H2,(H,33,38)(H,34,39)(H,40,41)/t24-,25-,26-,27-/m0/s1
InChIKey
NFDZNKUUBNPVMP-FWEHEUNISA-N
Compound name
5-[[(1S,2S)-2-(cyclohexylmethoxy)cyclohexyl]carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.337 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.34428 233.7
[M+Na]+ 618.32622 226.3
[M-H]- 594.32972 240.0
[M+NH4]+ 613.37082 229.8
[M+K]+ 634.30016 223.0
[M+H-H2O]+ 578.33426 219.6
[M+HCOO]- 640.33520 238.6
[M+CH3COO]- 654.35085 259.4
[M+Na-2H]- 616.31167 225.4
[M]+ 595.33645 223.4
[M]- 595.33755 223.4
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.