CID 16073169

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[[3-(4-methoxyphenyl)phenyl]methoxy]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C33H35N3O6
SMILES
COC1=CC=C(C=C1)C2=CC=CC(=C2)COC3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C33H35N3O6/c1-40-27-16-14-25(15-17-27)26-11-7-10-24(18-26)22-42-32-19-29(33(38)39)35-36(32)20-31(37)34-28-12-5-6-13-30(28)41-21-23-8-3-2-4-9-23/h2-4,7-11,14-19,28,30H,5-6,12-13,20-22H2,1H3,(H,34,37)(H,38,39)/t28-,30-/m0/s1
InChIKey
BOCZXIGFJQQDDD-JDXGNMNLSA-N
Compound name
5-[[3-(4-methoxyphenyl)phenyl]methoxy]-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

569.25256 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.25984 234.4
[M+Na]+ 592.24178 234.0
[M-H]- 568.24528 244.6
[M+NH4]+ 587.28638 233.9
[M+K]+ 608.21572 229.4
[M+H-H2O]+ 552.24982 220.2
[M+HCOO]- 614.25076 248.1
[M+CH3COO]- 628.26641 253.1
[M+Na-2H]- 590.22723 229.4
[M]+ 569.25201 233.9
[M]- 569.25311 233.9
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.