CID 16074209

Schembl14078525

Structural Information

Molecular Formula
C37H49N5O5
SMILES
CCCCNC(=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/C37H49N5O5/c1-2-3-22-38-36(44)31-23-32(37(45)40-30-19-11-13-21-34(30)47-26-28-16-8-5-9-17-28)42(41-31)24-35(43)39-29-18-10-12-20-33(29)46-25-27-14-6-4-7-15-27/h4-9,14-17,23,29-30,33-34H,2-3,10-13,18-22,24-26H2,1H3,(H,38,44)(H,39,43)(H,40,45)/t29-,30-,33-,34-/m0/s1
InChIKey
LOMSRWIQJPXCSR-ANFUHZJESA-N
Compound name
3-N-butyl-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

643.37335 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.38063 248.7
[M+Na]+ 666.36257 241.8
[M-H]- 642.36607 257.7
[M+NH4]+ 661.40717 244.9
[M+K]+ 682.33651 237.5
[M+H-H2O]+ 626.37061 233.9
[M+HCOO]- 688.37155 259.7
[M+CH3COO]- 702.38720 273.6
[M+Na-2H]- 664.34802 241.7
[M]+ 643.37280 243.1
[M]- 643.37390 243.1
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