CID 5276420

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

Structural Information

Molecular Formula
C38H47ClN4O5S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)C(=O)C4=CC=C(C=C4)Cl)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C38H47ClN4O5S/c1-3-43(36(44)27-28-9-15-34(16-10-28)49(2,47)48)33-19-22-41(23-20-33)24-21-35(29-7-5-4-6-8-29)40-37(45)30-17-25-42(26-18-30)38(46)31-11-13-32(39)14-12-31/h4-16,30,33,35H,3,17-27H2,1-2H3,(H,40,45)/t35-/m0/s1
InChIKey
MNEUNXWWFGFDLB-DHUJRADRSA-N
Compound name
1-(4-chlorobenzoyl)-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

706.2956 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.30288 258.0
[M+Na]+ 729.28482 253.2
[M-H]- 705.28832 267.6
[M+NH4]+ 724.32942 252.3
[M+K]+ 745.25876 248.6
[M+H-H2O]+ 689.29286 244.9
[M+HCOO]- 751.29380 256.5
[M+CH3COO]- 765.30945 280.3
[M+Na-2H]- 727.27027 252.2
[M]+ 706.29505 256.7
[M]- 706.29615 256.7
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.