CID 16074223

Schembl14078539

Structural Information

Molecular Formula
C37H50N6O5
SMILES
CCCCNC(=O)NC1=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/C37H50N6O5/c1-2-3-22-38-37(46)41-34-23-31(36(45)40-30-19-11-13-21-33(30)48-26-28-16-8-5-9-17-28)43(42-34)24-35(44)39-29-18-10-12-20-32(29)47-25-27-14-6-4-7-15-27/h4-9,14-17,23,29-30,32-33H,2-3,10-13,18-22,24-26H2,1H3,(H,39,44)(H,40,45)(H2,38,41,42,46)/t29-,30-,32-,33-/m0/s1
InChIKey
MBLXIGYMQCKGAK-ULDMLYOQSA-N
Compound name
5-(butylcarbamoylamino)-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

658.3843 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.39158 247.8
[M+Na]+ 681.37352 240.1
[M-H]- 657.37702 256.9
[M+NH4]+ 676.41812 243.2
[M+K]+ 697.34746 236.4
[M+H-H2O]+ 641.38156 233.0
[M+HCOO]- 703.38250 260.0
[M+CH3COO]- 717.39815 278.4
[M+Na-2H]- 679.35897 242.4
[M]+ 658.38375 241.7
[M]- 658.38485 241.7
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