CID 5276414

4-piperidinecarboxamide, n-[(1s)-3-[4-[ethyl[2-[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-phenylpropyl]-1-[(4-fluorophenyl)sulfonyl]-

Structural Information

Molecular Formula
C37H47FN4O6S2
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C37H47FN4O6S2/c1-3-42(36(43)27-28-9-13-33(14-10-28)49(2,45)46)32-19-22-40(23-20-32)24-21-35(29-7-5-4-6-8-29)39-37(44)30-17-25-41(26-18-30)50(47,48)34-15-11-31(38)12-16-34/h4-16,30,32,35H,3,17-27H2,1-2H3,(H,39,44)/t35-/m0/s1
InChIKey
JSRJKLUTJTWOEC-DHUJRADRSA-N
Compound name
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.2921 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.29938 257.7
[M+Na]+ 749.28132 252.7
[M-H]- 725.28482 264.7
[M+NH4]+ 744.32592 250.3
[M+K]+ 765.25526 247.9
[M+H-H2O]+ 709.28936 244.5
[M+HCOO]- 771.29030 254.8
[M+CH3COO]- 785.30595 281.4
[M+Na-2H]- 747.26677 256.2
[M]+ 726.29155 254.0
[M]- 726.29265 254.0
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.