CID 16074293

Schembl14078631

Structural Information

Molecular Formula
C35H45N5O5
SMILES
CN(C)C(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)NC4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C35H45N5O5/c1-39(2)35(43)29-21-30(34(42)37-28-18-10-12-20-32(28)45-24-26-15-7-4-8-16-26)40(38-29)22-33(41)36-27-17-9-11-19-31(27)44-23-25-13-5-3-6-14-25/h3-8,13-16,21,27-28,31-32H,9-12,17-20,22-24H2,1-2H3,(H,36,41)(H,37,42)/t27?,28-,31-,32-/m0/s1
InChIKey
QIHINXIVVYMHEW-JIWIFKLYSA-N
Compound name
3-N,3-N-dimethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

615.34204 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.34932 242.5
[M+Na]+ 638.33126 236.7
[M-H]- 614.33476 253.4
[M+NH4]+ 633.37586 240.5
[M+K]+ 654.30520 234.0
[M+H-H2O]+ 598.33930 228.1
[M+HCOO]- 660.34024 254.7
[M+CH3COO]- 674.35589 270.9
[M+Na-2H]- 636.31671 235.6
[M]+ 615.34149 237.6
[M]- 615.34259 237.6
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