CID 16074208

Schembl14078523

Structural Information

Molecular Formula
C35H45N5O6
SMILES
CN(C(=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)OC
InChI
InChI=1S/C35H45N5O6/c1-39(44-2)35(43)29-21-30(34(42)37-28-18-10-12-20-32(28)46-24-26-15-7-4-8-16-26)40(38-29)22-33(41)36-27-17-9-11-19-31(27)45-23-25-13-5-3-6-14-25/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
MSCGECIELSMTBR-KOUWNTBJSA-N
Compound name
3-N-methoxy-3-N-methyl-1-[2-oxo-2-[[(1S,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

631.337 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.34428 243.5
[M+Na]+ 654.32622 237.3
[M-H]- 630.32972 254.4
[M+NH4]+ 649.37082 240.6
[M+K]+ 670.30016 235.6
[M+H-H2O]+ 614.33426 229.0
[M+HCOO]- 676.33520 255.8
[M+CH3COO]- 690.35085 273.1
[M+Na-2H]- 652.31167 237.1
[M]+ 631.33645 239.9
[M]- 631.33755 239.9
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.