CID 16074262

Schembl14078592

Structural Information

Molecular Formula
C36H47N5O6
SMILES
CCCONC(=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/C36H47N5O6/c1-2-21-47-40-35(43)30-22-31(36(44)38-29-18-10-12-20-33(29)46-25-27-15-7-4-8-16-27)41(39-30)23-34(42)37-28-17-9-11-19-32(28)45-24-26-13-5-3-6-14-26/h3-8,13-16,22,28-29,32-33H,2,9-12,17-21,23-25H2,1H3,(H,37,42)(H,38,44)(H,40,43)/t28-,29-,32-,33-/m0/s1
InChIKey
CJHVSNLHMCNLSI-IKFSTVPESA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-propoxypyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

645.35266 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.35994 245.9
[M+Na]+ 668.34188 239.0
[M-H]- 644.34538 255.1
[M+NH4]+ 663.38648 241.8
[M+K]+ 684.31582 235.9
[M+H-H2O]+ 628.34992 231.1
[M+HCOO]- 690.35086 257.4
[M+CH3COO]- 704.36651 273.1
[M+Na-2H]- 666.32733 239.8
[M]+ 645.35211 241.3
[M]- 645.35321 241.3
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