CID 16074261

Schembl14078591

Structural Information

Molecular Formula
C36H47N5O5
SMILES
CC(C)NC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C36H47N5O5/c1-25(2)37-35(43)30-21-31(36(44)39-29-18-10-12-20-33(29)46-24-27-15-7-4-8-16-27)41(40-30)22-34(42)38-28-17-9-11-19-32(28)45-23-26-13-5-3-6-14-26/h3-8,13-16,21,25,28-29,32-33H,9-12,17-20,22-24H2,1-2H3,(H,37,43)(H,38,42)(H,39,44)/t28-,29-,32-,33-/m0/s1
InChIKey
BZSXDXPSCQWLKY-IKFSTVPESA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-propan-2-ylpyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

629.3577 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.36498 245.0
[M+Na]+ 652.34692 238.3
[M-H]- 628.35042 254.4
[M+NH4]+ 647.39152 241.7
[M+K]+ 668.32086 234.9
[M+H-H2O]+ 612.35496 230.8
[M+HCOO]- 674.35590 255.4
[M+CH3COO]- 688.37155 271.8
[M+Na-2H]- 650.33237 237.5
[M]+ 629.35715 238.7
[M]- 629.35825 238.7
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