CID 16074170

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

Structural Information

Molecular Formula
C31H36N4O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)C(=O)NC3=CC=CC=C3OCC4CCC4)OCC5=CC=CC=C5
InChI
InChI=1S/C31H36N4O6/c36-29(32-23-13-4-6-15-27(23)40-19-21-9-2-1-3-10-21)18-35-26(17-25(34-35)31(38)39)30(37)33-24-14-5-7-16-28(24)41-20-22-11-8-12-22/h1-3,5,7,9-10,14,16-17,22-23,27H,4,6,8,11-13,15,18-20H2,(H,32,36)(H,33,37)(H,38,39)/t23-,27-/m0/s1
InChIKey
LEWDXGGLZIHPQD-HOFKKMOUSA-N
Compound name
5-[[2-(cyclobutylmethoxy)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

560.2635 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.27078 229.7
[M+Na]+ 583.25272 224.7
[M-H]- 559.25622 238.3
[M+NH4]+ 578.29732 222.8
[M+K]+ 599.22666 225.2
[M+H-H2O]+ 543.26076 210.1
[M+HCOO]- 605.26170 241.1
[M+CH3COO]- 619.27735 254.6
[M+Na-2H]- 581.23817 223.2
[M]+ 560.26295 234.3
[M]- 560.26405 234.3
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.