Ns00117783 (C32H38N4O5S)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCN(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC3=CC=CC=C3)/C=C/S(=O)(=O)C4=CC=CC=C4)[O-]

InChI

InChI=1S/C32H38N4O5S/c1-36(39)22-20-35(21-23-36)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-42(40,41)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+

InChIKey

XBXZEIPEIBJHKU-LYBHJNIJSA-N

Compound name

N-[1-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-4-oxidopiperazin-4-ium-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	234.3
[M+Na]+	613.245518	229.9
[M-H]-	589.249024	239.1
[M+NH4]+	608.290123	232.7
[M+K]+	629.219458	219.1
[M+H-H2O]+	573.253560	226.3
[M+HCOO]-	635.254501	240.1
[M+CH3COO]-	649.270151	244.1
[M+Na-2H]-	611.230966	236.7
[M]+	590.25575142	227.4
[M]-	590.25684858	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.263576

234.3

[M+Na]+

613.245518

229.9

[M-H]-

589.249024

239.1

[M+NH4]+

608.290123

232.7

[M+K]+

629.219458

219.1

[M+H-H2O]+

573.253560

226.3

[M+HCOO]-

635.254501

240.1

[M+CH3COO]-

649.270151

244.1

[M+Na-2H]-

611.230966

236.7

[M]+

590.25575142

227.4

[M]-

590.25684858

227.4

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

Ns00117783

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe