CID 16073171

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

Structural Information

Molecular Formula
C23H37N3O5
SMILES
CC(C)COC1=CC(=NN1CC(=O)N[C@H]2CCCC[C@@H]2OCC3CCCCC3)C(=O)O
InChI
InChI=1S/C23H37N3O5/c1-16(2)14-31-22-12-19(23(28)29)25-26(22)13-21(27)24-18-10-6-7-11-20(18)30-15-17-8-4-3-5-9-17/h12,16-18,20H,3-11,13-15H2,1-2H3,(H,24,27)(H,28,29)/t18-,20-/m0/s1
InChIKey
COIUBEDICSLFBQ-ICSRJNTNSA-N
Compound name
1-[2-[[(1S,2S)-2-(cyclohexylmethoxy)cyclohexyl]amino]-2-oxoethyl]-5-(2-methylpropoxy)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.27332 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.28060 205.9
[M+Na]+ 458.26254 203.7
[M-H]- 434.26604 209.0
[M+NH4]+ 453.30714 212.0
[M+K]+ 474.23648 201.4
[M+H-H2O]+ 418.27058 195.4
[M+HCOO]- 480.27152 215.8
[M+CH3COO]- 494.28717 229.3
[M+Na-2H]- 456.24799 198.6
[M]+ 435.27277 201.2
[M]- 435.27387 201.2
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.