CID 16074247

Schembl14078570

Structural Information

Molecular Formula
C40H45Cl2N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCC3=C(C=C(C=C3)Cl)Cl)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C40H45Cl2N5O5/c41-30-20-19-29(31(42)21-30)23-43-39(49)34-22-35(40(50)45-33-16-8-10-18-37(33)52-26-28-13-5-2-6-14-28)47(46-34)24-38(48)44-32-15-7-9-17-36(32)51-25-27-11-3-1-4-12-27/h1-6,11-14,19-22,32-33,36-37H,7-10,15-18,23-26H2,(H,43,49)(H,44,48)(H,45,50)/t32-,33-,36-,37-/m0/s1
InChIKey
ZJDHYMNNYNEBJL-SEXBWERRSA-N
Compound name
3-N-[(2,4-dichlorophenyl)methyl]-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

745.2798 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.28708 266.1
[M+Na]+ 768.26902 262.1
[M-H]- 744.27252 277.6
[M+NH4]+ 763.31362 260.0
[M+K]+ 784.24296 256.3
[M+H-H2O]+ 728.27706 251.2
[M+HCOO]- 790.27800 268.0
[M+CH3COO]- 804.29365 265.7
[M+Na-2H]- 766.25447 257.9
[M]+ 745.27925 264.9
[M]- 745.28035 264.9
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