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]+ 597.27078 238.2
[M+Na]+ 619.25272 236.5
[M-H]- 595.25622 248.5
[M+NH4]+ 614.29732 236.3
[M+K]+ 635.22666 232.2
[M+H-H2O]+ 579.26076 224.3
[M+HCOO]- 641.26170 251.9
[M+CH3COO]- 655.27735 261.1
[M+Na-2H]- 617.23817 233.3
[M]+ 596.26295 236.4
[M]- 596.26405 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.