CID 6475849

{1-[(benzenesulfonyl-methyl-amino)-methyl-phenyl-butyl]-piperidin-4-yl}-(z)-but-2-enyl-carbamic acid , benzyl ester

Structural Information

Molecular Formula
C35H45N3O4S
SMILES
C/C=C\CN(C1CCN(CC1)CCC(C)(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C35H45N3O4S/c1-4-5-24-38(34(39)42-28-30-15-9-6-10-16-30)32-21-25-37(26-22-32)27-23-35(2,31-17-11-7-12-18-31)29-36(3)43(40,41)33-19-13-8-14-20-33/h4-20,32H,21-29H2,1-3H3/b5-4-
InChIKey
QCVYGITXNLLSKU-PLNGDYQASA-N
Compound name
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-[(Z)-but-2-enyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.31305 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.32033 246.3
[M+Na]+ 626.30227 243.1
[M-H]- 602.30577 256.0
[M+NH4]+ 621.34687 246.3
[M+K]+ 642.27621 238.7
[M+H-H2O]+ 586.31031 232.9
[M+HCOO]- 648.31125 255.7
[M+CH3COO]- 662.32690 264.6
[M+Na-2H]- 624.28772 245.5
[M]+ 603.31250 247.5
[M]- 603.31360 247.5
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.