CID 483374

Allyl-{1-[(s)-(benzenesulfonyl-methyl-amino)-methyl-phenyl-butyl]-piperidin-4-yl}-carbamic acid, benzyl ester

Structural Information

Molecular Formula
C34H43N3O4S
SMILES
C[C@@](CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=CC=C2)(CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C34H43N3O4S/c1-4-23-37(33(38)41-27-29-14-8-5-9-15-29)31-20-24-36(25-21-31)26-22-34(2,30-16-10-6-11-17-30)28-35(3)42(39,40)32-18-12-7-13-19-32/h4-19,31H,1,20-28H2,2-3H3/t34-/m1/s1
InChIKey
PYRXZPSQZPAWET-UUWRZZSWSA-N
Compound name
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.2974 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.30468 242.0
[M+Na]+ 612.28662 239.3
[M-H]- 588.29012 252.0
[M+NH4]+ 607.33122 242.5
[M+K]+ 628.26056 235.0
[M+H-H2O]+ 572.29466 228.8
[M+HCOO]- 634.29560 251.8
[M+CH3COO]- 648.31125 262.5
[M+Na-2H]- 610.27207 241.7
[M]+ 589.29685 243.0
[M]- 589.29795 243.0
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.