CID 16074255

Schembl14078580

Structural Information

Molecular Formula
C44H54N6O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)N3CCN(CC3)CC4=CC=CC=C4)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C44H54N6O5/c51-42(45-36-20-10-12-22-40(36)54-31-34-16-6-2-7-17-34)30-50-39(43(52)46-37-21-11-13-23-41(37)55-32-35-18-8-3-9-19-35)28-38(47-50)44(53)49-26-24-48(25-27-49)29-33-14-4-1-5-15-33/h1-9,14-19,28,36-37,40-41H,10-13,20-27,29-32H2,(H,45,51)(H,46,52)/t36-,37-,40-,41-/m0/s1
InChIKey
OWIATDVQAPDPQJ-INYRUHCESA-N
Compound name
5-(4-benzylpiperazine-1-carbonyl)-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

746.4156 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.42288 261.6
[M+Na]+ 769.40482 252.0
[M-H]- 745.40832 272.1
[M+NH4]+ 764.44942 249.6
[M+K]+ 785.37876 246.4
[M+H-H2O]+ 729.41286 243.1
[M+HCOO]- 791.41380 263.9
[M+CH3COO]- 805.42945 258.4
[M+Na-2H]- 767.39027 252.3
[M]+ 746.41505 250.2
[M]- 746.41615 250.2
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