CID 11520096

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

Structural Information

Molecular Formula
C33H35N3O7S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C2=CC=CC=C2COC3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C33H35N3O7S/c1-44(40,41)26-14-9-13-24(18-26)27-15-6-5-12-25(27)22-43-32-19-29(33(38)39)35-36(32)20-31(37)34-28-16-7-8-17-30(28)42-21-23-10-3-2-4-11-23/h2-6,9-15,18-19,28,30H,7-8,16-17,20-22H2,1H3,(H,34,37)(H,38,39)/t28-,30-/m0/s1
InChIKey
XTWTZKKVCLSEIA-JDXGNMNLSA-N
Compound name
5-[[2-(3-methylsulfonylphenyl)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

2
Patents

617.21954 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.22682 242.6
[M+Na]+ 640.20876 242.9
[M-H]- 616.21226 253.0
[M+NH4]+ 635.25336 240.9
[M+K]+ 656.18270 238.4
[M+H-H2O]+ 600.21680 230.6
[M+HCOO]- 662.21774 251.0
[M+CH3COO]- 676.23339 258.0
[M+Na-2H]- 638.19421 239.1
[M]+ 617.21899 244.3
[M]- 617.22009 244.3
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

patents stripe