CID 16074267

Schembl14078598

Structural Information

Molecular Formula
C36H42N4O4S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C3=CC=CS3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C36H42N4O4S/c41-35(37-28-16-7-9-18-32(28)43-24-26-12-3-1-4-13-26)23-40-31(22-30(39-40)34-20-11-21-45-34)36(42)38-29-17-8-10-19-33(29)44-25-27-14-5-2-6-15-27/h1-6,11-15,20-22,28-29,32-33H,7-10,16-19,23-25H2,(H,37,41)(H,38,42)/t28-,29-,32-,33-/m0/s1
InChIKey
NNQZRDUFBIMJEQ-IKFSTVPESA-N
Compound name
2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-5-thiophen-2-ylpyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

626.29266 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.29994 241.4
[M+Na]+ 649.28188 239.1
[M-H]- 625.28538 255.2
[M+NH4]+ 644.32648 241.6
[M+K]+ 665.25582 233.4
[M+H-H2O]+ 609.28992 229.3
[M+HCOO]- 671.29086 251.9
[M+CH3COO]- 685.30651 244.4
[M+Na-2H]- 647.26733 234.1
[M]+ 626.29211 238.8
[M]- 626.29321 238.8
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