CID 5276411

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

Structural Information

Molecular Formula
C38H50N4O6S2
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C38H50N4O6S2/c1-3-42(37(43)28-30-14-16-35(17-15-30)49(2,45)46)34-20-23-40(24-21-34)25-22-36(32-12-8-5-9-13-32)39-38(44)33-18-26-41(27-19-33)50(47,48)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3,(H,39,44)/t36-/m0/s1
InChIKey
LVWONDZQDACLSQ-BHVANESWSA-N
Compound name
1-benzylsulfonyl-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

722.3172 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.32448 257.3
[M+Na]+ 745.30642 251.2
[M-H]- 721.30992 265.2
[M+NH4]+ 740.35102 250.0
[M+K]+ 761.28036 246.6
[M+H-H2O]+ 705.31446 244.9
[M+HCOO]- 767.31540 255.3
[M+CH3COO]- 781.33105 280.3
[M+Na-2H]- 743.29187 256.7
[M]+ 722.31665 254.3
[M]- 722.31775 254.3
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.