CID 11534186

Schembl14078480

Structural Information

Molecular Formula
C32H40N4O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=O)N2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C32H40N4O5/c37-30-19-27(32(39)34-26-16-8-10-18-29(26)41-22-24-13-5-2-6-14-24)36(35-30)20-31(38)33-25-15-7-9-17-28(25)40-21-23-11-3-1-4-12-23/h1-6,11-14,19,25-26,28-29H,7-10,15-18,20-22H2,(H,33,38)(H,34,39)(H,35,37)/t25-,26-,28-,29-/m0/s1
InChIKey
SRICFOHJYOPOJS-DZXSPZCNSA-N
Compound name
5-oxo-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

560.29987 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.30715 229.2
[M+Na]+ 583.28909 225.5
[M-H]- 559.29259 238.0
[M+NH4]+ 578.33369 228.6
[M+K]+ 599.26303 220.1
[M+H-H2O]+ 543.29713 215.4
[M+HCOO]- 605.29807 240.4
[M+CH3COO]- 619.31372 252.4
[M+Na-2H]- 581.27454 223.8
[M]+ 560.29932 221.6
[M]- 560.30042 221.6
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