CID 11692859

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

Structural Information

Molecular Formula
C34H36N4O6
SMILES
CC1=CC(=C(C=C1)OCC2=CC=CC=C2)NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C34H36N4O6/c1-23-16-17-31(44-22-25-12-6-3-7-13-25)27(18-23)36-33(40)29-19-28(34(41)42)37-38(29)20-32(39)35-26-14-8-9-15-30(26)43-21-24-10-4-2-5-11-24/h2-7,10-13,16-19,26,30H,8-9,14-15,20-22H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t26-,30-/m0/s1
InChIKey
ZDXAKHKWRRPHHS-YZNIXAGQSA-N
Compound name
5-[(5-methyl-2-phenylmethoxyphenyl)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

596.2635 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.270776 238.2
[M+Na]+ 619.252718 236.5
[M-H]- 595.256224 248.5
[M+NH4]+ 614.297323 236.3
[M+K]+ 635.226658 232.2
[M+H-H2O]+ 579.260760 224.3
[M+HCOO]- 641.261701 251.9
[M+CH3COO]- 655.277351 261.1
[M+Na-2H]- 617.238166 233.3
[M]+ 596.26295142 236.4
[M]- 596.26404858 236.4
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.