CID 16074279

Schembl14078616

Structural Information

Molecular Formula
C37H48N6O7
SMILES
CCOC(=O)CNC(=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/C37H48N6O7/c1-2-48-35(45)22-38-37(47)41-33-21-30(36(46)40-29-18-10-12-20-32(29)50-25-27-15-7-4-8-16-27)43(42-33)23-34(44)39-28-17-9-11-19-31(28)49-24-26-13-5-3-6-14-26/h3-8,13-16,21,28-29,31-32H,2,9-12,17-20,22-25H2,1H3,(H,39,44)(H,40,46)(H2,38,41,42,47)/t28-,29-,31-,32-/m0/s1
InChIKey
KWUUKVCXIXUYRY-ATVIEFTBSA-N
Compound name
ethyl 2-[[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]carbamoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

688.35846 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.36574 249.5
[M+Na]+ 711.34768 241.1
[M-H]- 687.35118 258.8
[M+NH4]+ 706.39228 243.4
[M+K]+ 727.32162 239.7
[M+H-H2O]+ 671.35572 235.1
[M+HCOO]- 733.35666 261.2
[M+CH3COO]- 747.37231 282.6
[M+Na-2H]- 709.33313 244.3
[M]+ 688.35791 244.9
[M]- 688.35901 244.9
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

patents stripe