CID 11578108

Schembl14078458

Structural Information

Molecular Formula
C35H44N4O6
SMILES
CCOC(=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/C35H44N4O6/c1-2-43-35(42)29-21-30(34(41)37-28-18-10-12-20-32(28)45-24-26-15-7-4-8-16-26)39(38-29)22-33(40)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,2,9-12,17-20,22-24H2,1H3,(H,36,40)(H,37,41)/t27-,28-,31-,32-/m0/s1
InChIKey
YKLZHBZITGLMJQ-KOUWNTBJSA-N
Compound name
ethyl 1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

616.3261 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.33338 243.0
[M+Na]+ 639.31532 237.6
[M-H]- 615.31882 252.5
[M+NH4]+ 634.35992 240.4
[M+K]+ 655.28926 234.1
[M+H-H2O]+ 599.32336 228.5
[M+HCOO]- 661.32430 253.7
[M+CH3COO]- 675.33995 265.0
[M+Na-2H]- 637.30077 235.8
[M]+ 616.32555 238.6
[M]- 616.32665 238.6
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