CID 16074213

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[[2-(2,2-dimethylpropoxy)phenyl]carbamoyl]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C31H38N4O6
SMILES
CC(C)(C)COC1=CC=CC=C1NC(=O)C2=CC(=NN2CC(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C31H38N4O6/c1-31(2,3)20-41-27-16-10-8-14-23(27)33-29(37)25-17-24(30(38)39)34-35(25)18-28(36)32-22-13-7-9-15-26(22)40-19-21-11-5-4-6-12-21/h4-6,8,10-12,14,16-17,22,26H,7,9,13,15,18-20H2,1-3H3,(H,32,36)(H,33,37)(H,38,39)/t22-,26-/m0/s1
InChIKey
URBNVPXQHDCHQM-NVQXNPDNSA-N
Compound name
5-[[2-(2,2-dimethylpropoxy)phenyl]carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.2791 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28638 232.5
[M+Na]+ 585.26832 230.8
[M-H]- 561.27182 239.9
[M+NH4]+ 580.31292 232.8
[M+K]+ 601.24226 227.9
[M+H-H2O]+ 545.27636 220.6
[M+HCOO]- 607.27730 244.9
[M+CH3COO]- 621.29295 254.9
[M+Na-2H]- 583.25377 228.8
[M]+ 562.27855 231.7
[M]- 562.27965 231.7
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.