CID 16074237

1-[2-(2-benzyloxyanilino)-2-oxo-ethyl]-n5-[(1s,2s)-2-benzyloxycyclohexyl]-n3-(4-pyridylmethyl)pyrazole-3,5-dicarboxamide

Structural Information

Molecular Formula
C39H40N6O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3=CC=CC=C3OCC4=CC=CC=C4)C(=O)NCC5=CC=NC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H40N6O5/c46-37(42-31-15-7-9-17-35(31)49-26-29-11-3-1-4-12-29)25-45-34(23-33(44-45)38(47)41-24-28-19-21-40-22-20-28)39(48)43-32-16-8-10-18-36(32)50-27-30-13-5-2-6-14-30/h1-7,9,11-15,17,19-23,32,36H,8,10,16,18,24-27H2,(H,41,47)(H,42,46)(H,43,48)/t32-,36-/m0/s1
InChIKey
RLUIIZNBTBYWKT-IKYOIFQTSA-N
Compound name
1-[2-oxo-2-(2-phenylmethoxyanilino)ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(pyridin-4-ylmethyl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.306 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.31328 247.7
[M+Na]+ 695.29522 243.4
[M-H]- 671.29872 259.6
[M+NH4]+ 690.33982 240.7
[M+K]+ 711.26916 238.1
[M+H-H2O]+ 655.30326 231.1
[M+HCOO]- 717.30420 261.4
[M+CH3COO]- 731.31985 248.7
[M+Na-2H]- 693.28067 245.6
[M]+ 672.30545 244.2
[M]- 672.30655 244.2
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

No patent data available for this compound.