Ns00117795 (C32H38N4O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	591.263576	234.2
[M+Na]+	613.245518	230.1
[M-H]-	589.249024	239.4
[M+NH4]+	608.290123	231.1
[M+K]+	629.219458	224.9
[M+H-H2O]+	573.253560	222.3
[M+HCOO]-	635.254501	239.1
[M+CH3COO]-	649.270151	255.0
[M+Na-2H]-	611.230966	232.3
[M]+	590.25575142	230.0
[M]-	590.25684858	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.263576

234.2

[M+Na]+

613.245518

230.1

[M-H]-

589.249024

239.4

[M+NH4]+

608.290123

231.1

[M+K]+

629.219458

224.9

[M+H-H2O]+

573.253560

222.3

[M+HCOO]-

635.254501

239.1

[M+CH3COO]-

649.270151

255.0

[M+Na-2H]-

611.230966

232.3

[M]+

590.25575142

230.0

[M]-

590.25684858

230.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe