CID 483375

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

Structural Information

Molecular Formula
C34H43N3O5S
SMILES
CN(C[C@](CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=CC=C2)(CO)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C34H43N3O5S/c1-3-22-37(33(39)42-26-29-13-7-4-8-14-29)31-19-23-36(24-20-31)25-21-34(28-38,30-15-9-5-10-16-30)27-35(2)43(40,41)32-17-11-6-12-18-32/h3-18,31,38H,1,19-28H2,2H3/t34-/m1/s1
InChIKey
MFCHLPXBJCKZGD-UUWRZZSWSA-N
Compound name
benzyl N-[1-[(3R)-3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.29236 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.29964 243.0
[M+Na]+ 628.28158 239.3
[M-H]- 604.28508 251.5
[M+NH4]+ 623.32618 242.0
[M+K]+ 644.25552 235.3
[M+H-H2O]+ 588.28962 230.1
[M+HCOO]- 650.29056 251.5
[M+CH3COO]- 664.30621 262.4
[M+Na-2H]- 626.26703 243.1
[M]+ 605.29181 243.5
[M]- 605.29291 243.5
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.