CID 154700085

Ns00117795

Structural Information

Molecular Formula
C32H38N4O5S
SMILES
CN1CCN(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(/C=C/S(=O)(=O)C3=CC=CC=C3)C(CC4=CC=CC=C4)O
InChI
InChI=1S/C32H38N4O5S/c1-35-18-20-36(21-19-35)32(39)34-29(23-25-11-5-2-6-12-25)31(38)33-28(30(37)24-26-13-7-3-8-14-26)17-22-42(40,41)27-15-9-4-10-16-27/h2-17,22,28-30,37H,18-21,23-24H2,1H3,(H,33,38)(H,34,39)/b22-17+
InChIKey
XIKFDWPFDXTACE-OQKWZONESA-N
Compound name
N-[1-[[(E)-1-(benzenesulfonyl)-4-hydroxy-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2563 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.26358 234.2
[M+Na]+ 613.24552 230.1
[M-H]- 589.24902 239.4
[M+NH4]+ 608.29012 231.1
[M+K]+ 629.21946 224.9
[M+H-H2O]+ 573.25356 222.3
[M+HCOO]- 635.25450 239.1
[M+CH3COO]- 649.27015 255.0
[M+Na-2H]- 611.23097 232.3
[M]+ 590.25575 230.0
[M]- 590.25685 230.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.