CID 11592053

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

Structural Information

Molecular Formula
C27H27F4N3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=C(C=CC(=C3)C(F)(F)F)F)OCC4=CC=CC=C4
InChI
InChI=1S/C27H27F4N3O5/c28-20-11-10-19(27(29,30)31)12-18(20)16-39-25-13-22(26(36)37)33-34(25)14-24(35)32-21-8-4-5-9-23(21)38-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,21,23H,4-5,8-9,14-16H2,(H,32,35)(H,36,37)/t21-,23-/m0/s1
InChIKey
BENLOSRQCVULNJ-GMAHTHKFSA-N
Compound name
5-[[2-fluoro-5-(trifluoromethyl)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

549.18866 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.19594 226.2
[M+Na]+ 572.17788 228.9
[M-H]- 548.18138 229.1
[M+NH4]+ 567.22248 227.7
[M+K]+ 588.15182 223.2
[M+H-H2O]+ 532.18592 211.2
[M+HCOO]- 594.18686 235.2
[M+CH3COO]- 608.20251 247.7
[M+Na-2H]- 570.16333 220.7
[M]+ 549.18811 221.1
[M]- 549.18921 221.1
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