CID 16073167

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[2-(4-chlorophenyl)phenoxy]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C31H30ClN3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OC3=CC=CC=C3C4=CC=C(C=C4)Cl)OCC5=CC=CC=C5
InChI
InChI=1S/C31H30ClN3O5/c32-23-16-14-22(15-17-23)24-10-4-6-12-27(24)40-30-18-26(31(37)38)34-35(30)19-29(36)33-25-11-5-7-13-28(25)39-20-21-8-2-1-3-9-21/h1-4,6,8-10,12,14-18,25,28H,5,7,11,13,19-20H2,(H,33,36)(H,37,38)/t25-,28-/m0/s1
InChIKey
JHAIKLIUTYBPSE-LSYYVWMOSA-N
Compound name
5-[2-(4-chlorophenyl)phenoxy]-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

559.1874 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.19468 230.9
[M+Na]+ 582.17662 232.8
[M-H]- 558.18012 241.4
[M+NH4]+ 577.22122 232.1
[M+K]+ 598.15056 226.4
[M+H-H2O]+ 542.18466 217.6
[M+HCOO]- 604.18560 240.8
[M+CH3COO]- 618.20125 235.5
[M+Na-2H]- 580.16207 226.2
[M]+ 559.18685 231.4
[M]- 559.18795 231.4
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.