CID 11614401

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

Structural Information

Molecular Formula
C34H33F3N4O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)C(=O)NC3=C(C=CC(=C3)C(F)(F)F)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C34H33F3N4O6/c35-34(36,37)24-15-16-30(47-21-23-11-5-2-6-12-23)26(17-24)39-32(43)28-18-27(33(44)45)40-41(28)19-31(42)38-25-13-7-8-14-29(25)46-20-22-9-3-1-4-10-22/h1-6,9-12,15-18,25,29H,7-8,13-14,19-21H2,(H,38,42)(H,39,43)(H,44,45)/t25-,29-/m0/s1
InChIKey
MXIAPQWJMUQWRC-SVEHJYQDSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

650.2352 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.24248 246.3
[M+Na]+ 673.22442 245.2
[M-H]- 649.22792 252.8
[M+NH4]+ 668.26902 242.2
[M+K]+ 689.19836 240.4
[M+H-H2O]+ 633.23246 230.4
[M+HCOO]- 695.23340 255.3
[M+CH3COO]- 709.24905 268.2
[M+Na-2H]- 671.20987 241.2
[M]+ 650.23465 241.3
[M]- 650.23575 241.3
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