CID 16074227

Schembl14078543

Structural Information

Molecular Formula
C38H49N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NC3CCCC3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H49N5O5/c44-36(40-30-19-9-11-21-34(30)47-25-27-13-3-1-4-14-27)24-43-33(23-32(42-43)37(45)39-29-17-7-8-18-29)38(46)41-31-20-10-12-22-35(31)48-26-28-15-5-2-6-16-28/h1-6,13-16,23,29-31,34-35H,7-12,17-22,24-26H2,(H,39,45)(H,40,44)(H,41,46)/t30-,31-,34-,35-/m0/s1
InChIKey
OEQZYUFIINJBKU-YVYLOCOQSA-N
Compound name
3-N-cyclopentyl-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

655.37335 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.38063 243.1
[M+Na]+ 678.36257 234.7
[M-H]- 654.36607 255.2
[M+NH4]+ 673.40717 240.1
[M+K]+ 694.33651 231.0
[M+H-H2O]+ 638.37061 229.3
[M+HCOO]- 700.37155 253.1
[M+CH3COO]- 714.38720 272.9
[M+Na-2H]- 676.34802 233.8
[M]+ 655.37280 233.8
[M]- 655.37390 233.8
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