CID 5276419

1-(cyclopropanecarbonyl)-n-[(1s)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-1-piperidyl]-1-phenyl-propyl]piperidine-4-carboxamide

Structural Information

Molecular Formula
C35H48N4O5S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)C(=O)C4CC4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C35H48N4O5S/c1-3-39(33(40)25-26-9-13-31(14-10-26)45(2,43)44)30-17-20-37(21-18-30)22-19-32(27-7-5-4-6-8-27)36-34(41)28-15-23-38(24-16-28)35(42)29-11-12-29/h4-10,13-14,28-30,32H,3,11-12,15-25H2,1-2H3,(H,36,41)/t32-/m0/s1
InChIKey
UQBXXMQETOMRCE-YTTGMZPUSA-N
Compound name
1-(cyclopropanecarbonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.33453 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.34181 238.2
[M+Na]+ 659.32375 234.1
[M-H]- 635.32725 247.5
[M+NH4]+ 654.36835 230.8
[M+K]+ 675.29769 230.1
[M+H-H2O]+ 619.33179 227.5
[M+HCOO]- 681.33273 242.4
[M+CH3COO]- 695.34838 269.7
[M+Na-2H]- 657.30920 232.8
[M]+ 636.33398 236.8
[M]- 636.33508 236.8
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

No patent data available for this compound.