CID 11606298

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

Structural Information

Molecular Formula
C32H33N3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC=CC=C3C4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C32H33N3O5/c36-30(33-27-17-9-10-18-29(27)39-21-23-11-3-1-4-12-23)20-35-31(19-28(34-35)32(37)38)40-22-25-15-7-8-16-26(25)24-13-5-2-6-14-24/h1-8,11-16,19,27,29H,9-10,17-18,20-22H2,(H,33,36)(H,37,38)/t27-,29-/m0/s1
InChIKey
WVMAZPZEKVCTGB-YTMVLYRLSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[(2-phenylphenyl)methoxy]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

539.242 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.24928 227.5
[M+Na]+ 562.23122 227.2
[M-H]- 538.23472 237.5
[M+NH4]+ 557.27582 228.2
[M+K]+ 578.20516 221.6
[M+H-H2O]+ 522.23926 213.5
[M+HCOO]- 584.24020 241.5
[M+CH3COO]- 598.25585 231.7
[M+Na-2H]- 560.21667 223.5
[M]+ 539.24145 225.0
[M]- 539.24255 225.0
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