CID 16073170

1-[2-[[(1s,2s)-2-(cyclohexylmethoxy)cyclohexyl]amino]-2-oxo-ethyl]-5-(2,2-dimethylpropoxy)pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C24H39N3O5
SMILES
CC(C)(C)COC1=CC(=NN1CC(=O)N[C@H]2CCCC[C@@H]2OCC3CCCCC3)C(=O)O
InChI
InChI=1S/C24H39N3O5/c1-24(2,3)16-32-22-13-19(23(29)30)26-27(22)14-21(28)25-18-11-7-8-12-20(18)31-15-17-9-5-4-6-10-17/h13,17-18,20H,4-12,14-16H2,1-3H3,(H,25,28)(H,29,30)/t18-,20-/m0/s1
InChIKey
JQPVDYQQMVBVCI-ICSRJNTNSA-N
Compound name
1-[2-[[(1S,2S)-2-(cyclohexylmethoxy)cyclohexyl]amino]-2-oxoethyl]-5-(2,2-dimethylpropoxy)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.28897 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.29625 210.0
[M+Na]+ 472.27819 208.2
[M-H]- 448.28169 213.3
[M+NH4]+ 467.32279 215.9
[M+K]+ 488.25213 205.7
[M+H-H2O]+ 432.28623 200.2
[M+HCOO]- 494.28717 219.1
[M+CH3COO]- 508.30282 231.1
[M+Na-2H]- 470.26364 204.7
[M]+ 449.28842 205.8
[M]- 449.28952 205.8
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

No patent data available for this compound.