CID 16074186

Schembl14078454

Structural Information

Molecular Formula
C40H46ClN5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCC3=CC=C(C=C3)Cl)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C40H46ClN5O5/c41-31-21-19-28(20-22-31)24-42-39(48)34-23-35(40(49)44-33-16-8-10-18-37(33)51-27-30-13-5-2-6-14-30)46(45-34)25-38(47)43-32-15-7-9-17-36(32)50-26-29-11-3-1-4-12-29/h1-6,11-14,19-23,32-33,36-37H,7-10,15-18,24-27H2,(H,42,48)(H,43,47)(H,44,49)/t32-,33-,36-,37-/m0/s1
InChIKey
GXUREMHKGFGIJY-SEXBWERRSA-N
Compound name
3-N-[(4-chlorophenyl)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

711.3187 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.32598 259.7
[M+Na]+ 734.30792 254.1
[M-H]- 710.31142 271.6
[M+NH4]+ 729.35252 253.7
[M+K]+ 750.28186 248.7
[M+H-H2O]+ 694.31596 244.2
[M+HCOO]- 756.31690 266.2
[M+CH3COO]- 770.33255 281.9
[M+Na-2H]- 732.29337 252.7
[M]+ 711.31815 255.8
[M]- 711.31925 255.8
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