CID 16074269

Carbamic acid, [1-[2-oxo-2-[[(2s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-1h-pyrazol-3-yl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C37H49N5O6
SMILES
CC(C)(C)OC(=O)NC1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)NC4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C37H49N5O6/c1-37(2,3)48-36(45)40-33-22-30(35(44)39-29-19-11-13-21-32(29)47-25-27-16-8-5-9-17-27)42(41-33)23-34(43)38-28-18-10-12-20-31(28)46-24-26-14-6-4-7-15-26/h4-9,14-17,22,28-29,31-32H,10-13,18-21,23-25H2,1-3H3,(H,38,43)(H,39,44)(H,40,41,45)/t28?,29-,31-,32-/m0/s1
InChIKey
XNFNTZQANHQKEU-HQTXQMFDSA-N
Compound name
tert-butyl N-[1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.3683 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.37558 250.1
[M+Na]+ 682.35752 243.3
[M-H]- 658.36102 259.6
[M+NH4]+ 677.40212 245.8
[M+K]+ 698.33146 241.0
[M+H-H2O]+ 642.36556 236.3
[M+HCOO]- 704.36650 259.7
[M+CH3COO]- 718.38215 275.2
[M+Na-2H]- 680.34297 245.2
[M]+ 659.36775 245.3
[M]- 659.36885 245.3
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.