CID 16074305

1h-pyrazole-3-carboxylic acid, 5-[[[[2-(2-aminophenoxy)phenyl]methyl]amino]carbonyl]-1-[2-oxo-2-[[(1s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-

Structural Information

Molecular Formula
C33H35N5O6
SMILES
C1CCC([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)C(=O)NCC3=CC=CC=C3OC4=CC=CC=C4N)OCC5=CC=CC=C5
InChI
InChI=1S/C33H35N5O6/c34-24-13-5-8-16-29(24)44-28-15-7-4-12-23(28)19-35-32(40)27-18-26(33(41)42)37-38(27)20-31(39)36-25-14-6-9-17-30(25)43-21-22-10-2-1-3-11-22/h1-5,7-8,10-13,15-16,18,25,30H,6,9,14,17,19-21,34H2,(H,35,40)(H,36,39)(H,41,42)/t25-,30?/m0/s1
InChIKey
PUANINHJCJEJDX-SUHMBNCMSA-N
Compound name
5-[[2-(2-aminophenoxy)phenyl]methylcarbamoyl]-1-[2-oxo-2-[[(1S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.2587 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.26598 234.5
[M+Na]+ 620.24792 232.4
[M-H]- 596.25142 244.6
[M+NH4]+ 615.29252 232.1
[M+K]+ 636.22186 228.5
[M+H-H2O]+ 580.25596 220.8
[M+HCOO]- 642.25690 249.2
[M+CH3COO]- 656.27255 263.5
[M+Na-2H]- 618.23337 230.6
[M]+ 597.25815 231.2
[M]- 597.25925 231.2
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.