CID 16074298

Schembl14078636

Structural Information

Molecular Formula
C35H42N6O6
SMILES
CCOC(=O)C1=NN(C(=C1)C(=O)NC2=C(C=CC(=C2)C)OCN3C(=CC(=N3)C)C)CC(=O)NC4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C35H42N6O6/c1-5-45-35(44)29-19-30(34(43)37-28-17-23(2)15-16-32(28)47-22-41-25(4)18-24(3)38-41)40(39-29)20-33(42)36-27-13-9-10-14-31(27)46-21-26-11-7-6-8-12-26/h6-8,11-12,15-19,27,31H,5,9-10,13-14,20-22H2,1-4H3,(H,36,42)(H,37,43)/t27?,31-/m0/s1
InChIKey
NDMYJXPCHBMZRQ-BDTAHNRFSA-N
Compound name
ethyl 5-[[2-[(3,5-dimethylpyrazol-1-yl)methoxy]-5-methylphenyl]carbamoyl]-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

642.3166 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.32388 249.4
[M+Na]+ 665.30582 249.7
[M-H]- 641.30932 260.5
[M+NH4]+ 660.35042 246.4
[M+K]+ 681.27976 245.9
[M+H-H2O]+ 625.31386 235.7
[M+HCOO]- 687.31480 263.9
[M+CH3COO]- 701.33045 271.7
[M+Na-2H]- 663.29127 241.5
[M]+ 642.31605 253.7
[M]- 642.31715 253.7
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