CID 16074190

Schembl14078475

Structural Information

Molecular Formula
C37H48N4O6
SMILES
CC(C)(C)OC(=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/C37H48N4O6/c1-37(2,3)47-36(44)30-22-31(35(43)39-29-19-11-13-21-33(29)46-25-27-16-8-5-9-17-27)41(40-30)23-34(42)38-28-18-10-12-20-32(28)45-24-26-14-6-4-7-15-26/h4-9,14-17,22,28-29,32-33H,10-13,18-21,23-25H2,1-3H3,(H,38,42)(H,39,43)/t28-,29-,32-,33-/m0/s1
InChIKey
OIQVFGMKONIWBB-IKFSTVPESA-N
Compound name
tert-butyl 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

644.35736 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.36464 250.2
[M+Na]+ 667.34658 244.3
[M-H]- 643.35008 259.7
[M+NH4]+ 662.39118 246.7
[M+K]+ 683.32052 241.5
[M+H-H2O]+ 627.35462 236.4
[M+HCOO]- 689.35556 258.7
[M+CH3COO]- 703.37121 270.4
[M+Na-2H]- 665.33203 243.8
[M]+ 644.35681 246.0
[M]- 644.35791 246.0
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