CID 5276408

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

Structural Information

Molecular Formula
C37H48N4O6S2
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C37H48N4O6S2/c1-3-41(36(42)28-29-14-16-33(17-15-29)48(2,44)45)32-20-23-39(24-21-32)25-22-35(30-10-6-4-7-11-30)38-37(43)31-18-26-40(27-19-31)49(46,47)34-12-8-5-9-13-34/h4-17,31-32,35H,3,18-28H2,1-2H3,(H,38,43)/t35-/m0/s1
InChIKey
PBWCINUPMSVEJS-DHUJRADRSA-N
Compound name
1-(benzenesulfonyl)-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

2
Patents

708.3015 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.30878 254.0
[M+Na]+ 731.29072 248.3
[M-H]- 707.29422 262.1
[M+NH4]+ 726.33532 247.3
[M+K]+ 747.26466 243.9
[M+H-H2O]+ 691.29876 241.7
[M+HCOO]- 753.29970 252.3
[M+CH3COO]- 767.31535 277.7
[M+Na-2H]- 729.27617 253.7
[M]+ 708.30095 250.8
[M]- 708.30205 250.8
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