CID 16074228

Schembl14078544

Structural Information

Molecular Formula
C41H48ClN5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCCC3=CC=C(C=C3)Cl)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C41H48ClN5O5/c42-32-21-19-29(20-22-32)23-24-43-40(49)35-25-36(41(50)45-34-16-8-10-18-38(34)52-28-31-13-5-2-6-14-31)47(46-35)26-39(48)44-33-15-7-9-17-37(33)51-27-30-11-3-1-4-12-30/h1-6,11-14,19-22,25,33-34,37-38H,7-10,15-18,23-24,26-28H2,(H,43,49)(H,44,48)(H,45,50)/t33-,34-,37-,38-/m0/s1
InChIKey
OAMDBCKQEOJGKZ-JOJDORDVSA-N
Compound name
3-N-[2-(4-chlorophenyl)ethyl]-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

725.3344 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.34168 263.3
[M+Na]+ 748.32362 257.2
[M-H]- 724.32712 274.9
[M+NH4]+ 743.36822 256.6
[M+K]+ 764.29756 251.6
[M+H-H2O]+ 708.33166 247.6
[M+HCOO]- 770.33260 269.4
[M+CH3COO]- 784.34825 284.5
[M+Na-2H]- 746.30907 255.8
[M]+ 725.33385 259.6
[M]- 725.33495 259.6
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