CID 16074306

1h-pyrazole-3-carboxylic acid, 5-[[methyl[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-1-[2-[methyl[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]-2-oxoethyl]-, ethyl ester

Structural Information

Molecular Formula
C37H48N4O6
SMILES
CCOC(=O)C1=NN(C(=C1)C(=O)N(C)[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N(C)[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C37H48N4O6/c1-4-45-37(44)29-23-32(36(43)40(3)31-20-12-14-22-34(31)47-26-28-17-9-6-10-18-28)41(38-29)24-35(42)39(2)30-19-11-13-21-33(30)46-25-27-15-7-5-8-16-27/h5-10,15-18,23,30-31,33-34H,4,11-14,19-22,24-26H2,1-3H3/t30-,31-,33-,34-/m0/s1
InChIKey
LJBKQWGDVUMMLX-MKJGCKHTSA-N
Compound name
ethyl 1-[2-[methyl-[(1S,2S)-2-phenylmethoxycyclohexyl]amino]-2-oxoethyl]-5-[methyl-[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.35736 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.36464 251.9
[M+Na]+ 667.34658 245.7
[M-H]- 643.35008 263.6
[M+NH4]+ 662.39118 249.2
[M+K]+ 683.32052 244.6
[M+H-H2O]+ 627.35462 237.0
[M+HCOO]- 689.35556 262.8
[M+CH3COO]- 703.37121 275.9
[M+Na-2H]- 665.33203 242.3
[M]+ 644.35681 250.4
[M]- 644.35791 250.4
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

No patent data available for this compound.