CID 11519384

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

Structural Information

Molecular Formula
C27H28F3N3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC(=CC=C3)C(F)(F)F)OCC4=CC=CC=C4
InChI
InChI=1S/C27H28F3N3O5/c28-27(29,30)20-10-6-9-19(13-20)17-38-25-14-22(26(35)36)32-33(25)15-24(34)31-21-11-4-5-12-23(21)37-16-18-7-2-1-3-8-18/h1-3,6-10,13-14,21,23H,4-5,11-12,15-17H2,(H,31,34)(H,35,36)/t21-,23-/m0/s1
InChIKey
XYUORXZAQXXJNU-GMAHTHKFSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

531.1981 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.20538 222.4
[M+Na]+ 554.18732 224.2
[M-H]- 530.19082 226.3
[M+NH4]+ 549.23192 224.4
[M+K]+ 570.16126 218.9
[M+H-H2O]+ 514.19536 208.2
[M+HCOO]- 576.19630 232.5
[M+CH3COO]- 590.21195 243.8
[M+Na-2H]- 552.17277 218.2
[M]+ 531.19755 217.9
[M]- 531.19865 217.9
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

patents stripe