CID 478329

[2-[[benzenesulfonyl(methyl)amino]methyl]-4-[4-[benzyloxycarbonyl(ethyl)amino]-1-piperidyl]-2-phenyl-butyl] acetate

Structural Information

Molecular Formula
C35H45N3O6S
SMILES
CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)(COC(=O)C)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C35H45N3O6S/c1-4-38(34(40)43-26-30-14-8-5-9-15-30)32-20-23-37(24-21-32)25-22-35(28-44-29(2)39,31-16-10-6-11-17-31)27-36(3)45(41,42)33-18-12-7-13-19-33/h5-19,32H,4,20-28H2,1-3H3
InChIKey
UJLORMXFCBOURJ-UHFFFAOYSA-N
Compound name
[2-[[benzenesulfonyl(methyl)amino]methyl]-4-[4-[ethyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]-2-phenylbutyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.3029 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.31018 249.5
[M+Na]+ 658.29212 245.2
[M-H]- 634.29562 259.2
[M+NH4]+ 653.33672 247.7
[M+K]+ 674.26606 243.4
[M+H-H2O]+ 618.30016 236.2
[M+HCOO]- 680.30110 258.3
[M+CH3COO]- 694.31675 269.4
[M+Na-2H]- 656.27757 249.1
[M]+ 635.30235 252.8
[M]- 635.30345 252.8
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.