CID 9575093

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

Structural Information

Molecular Formula
C33H42N4O5S
SMILES
CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)(/C=N/O)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H42N4O5S/c1-3-37(32(38)42-25-28-13-7-4-8-14-28)30-19-22-36(23-20-30)24-21-33(26-34-39,29-15-9-5-10-16-29)27-35(2)43(40,41)31-17-11-6-12-18-31/h4-18,26,30,39H,3,19-25,27H2,1-2H3/b34-26+
InChIKey
DHMUNHDSUPKWJI-JJNGWGCYSA-N
Compound name
benzyl N-[1-[(4E)-3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxyimino-3-phenylbutyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.2876 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.29488 241.5
[M+Na]+ 629.27682 237.9
[M-H]- 605.28032 251.4
[M+NH4]+ 624.32142 240.8
[M+K]+ 645.25076 234.9
[M+H-H2O]+ 589.28486 228.2
[M+HCOO]- 651.28580 252.7
[M+CH3COO]- 665.30145 266.3
[M+Na-2H]- 627.26227 243.5
[M]+ 606.28705 242.7
[M]- 606.28815 242.7
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.