CID 5276426

Benzyl n-[(1s)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-1-piperidyl]-1-phenyl-propyl]carbamate

Structural Information

Molecular Formula
C33H41N3O5S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C33H41N3O5S/c1-3-36(32(37)24-26-14-16-30(17-15-26)42(2,39)40)29-18-21-35(22-19-29)23-20-31(28-12-8-5-9-13-28)34-33(38)41-25-27-10-6-4-7-11-27/h4-17,29,31H,3,18-25H2,1-2H3,(H,34,38)/t31-/m0/s1
InChIKey
QUOXNZNGWFHAPW-HKBQPEDESA-N
Compound name
benzyl N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.2767 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.28398 240.6
[M+Na]+ 614.26592 237.7
[M-H]- 590.26942 249.6
[M+NH4]+ 609.31052 240.4
[M+K]+ 630.23986 233.8
[M+H-H2O]+ 574.27396 227.7
[M+HCOO]- 636.27490 249.9
[M+CH3COO]- 650.29055 260.8
[M+Na-2H]- 612.25137 238.0
[M]+ 591.27615 241.2
[M]- 591.27725 241.2
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.