CID 11656256

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

Structural Information

Molecular Formula
C26H27F2N3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC(=CC(=C3)F)F)OCC4=CC=CC=C4
InChI
InChI=1S/C26H27F2N3O5/c27-19-10-18(11-20(28)12-19)16-36-25-13-22(26(33)34)30-31(25)14-24(32)29-21-8-4-5-9-23(21)35-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,21,23H,4-5,8-9,14-16H2,(H,29,32)(H,33,34)/t21-,23-/m0/s1
InChIKey
UNDMVQRXJVCMCM-GMAHTHKFSA-N
Compound name
5-[(3,5-difluorophenyl)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

499.19186 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.19914 216.1
[M+Na]+ 522.18108 218.7
[M-H]- 498.18458 221.5
[M+NH4]+ 517.22568 219.6
[M+K]+ 538.15502 213.4
[M+H-H2O]+ 482.18912 202.3
[M+HCOO]- 544.19006 229.2
[M+CH3COO]- 558.20571 239.9
[M+Na-2H]- 520.16653 210.8
[M]+ 499.19131 213.3
[M]- 499.19241 213.3
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