CID 478331

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

Structural Information

Molecular Formula
C40H47N3O6S
SMILES
CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)(COC(=O)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C40H47N3O6S/c1-3-43(39(45)48-30-33-16-8-4-9-17-33)36-24-27-42(28-25-36)29-26-40(35-20-12-6-13-21-35,32-49-38(44)34-18-10-5-11-19-34)31-41(2)50(46,47)37-22-14-7-15-23-37/h4-23,36H,3,24-32H2,1-2H3
InChIKey
IXSNLDGZQPROJV-UHFFFAOYSA-N
Compound name
[2-[[benzenesulfonyl(methyl)amino]methyl]-4-[4-[ethyl(phenylmethoxycarbonyl)amino]piperidin-1-yl]-2-phenylbutyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.31854 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.32582 261.1
[M+Na]+ 720.30776 255.4
[M-H]- 696.31126 272.8
[M+NH4]+ 715.35236 255.9
[M+K]+ 736.28170 253.1
[M+H-H2O]+ 680.31580 246.2
[M+HCOO]- 742.31674 269.1
[M+CH3COO]- 756.33239 278.8
[M+Na-2H]- 718.29321 261.2
[M]+ 697.31799 262.7
[M]- 697.31909 262.7
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.