PubChemLite - Schembl7439188 (C28H34N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCC(=O)N3CCNCC3)C4=CC=CC=C4)O

InChI

InChI=1S/C28H34N2O4S/c1-20(2)22-11-6-7-12-24(22)35-26-23(31)19-28(34-27(26)33,21-9-4-3-5-10-21)14-8-13-25(32)30-17-15-29-16-18-30/h3-7,9-12,20,29,31H,8,13-19H2,1-2H3

InChIKey

MGZJJNVSPNATLS-UHFFFAOYSA-N

Compound name

4-hydroxy-2-(4-oxo-4-piperazin-1-ylbutyl)-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one

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]+	495.23122	219.6
[M+Na]+	517.21316	220.9
[M-H]-	493.21666	225.3
[M+NH4]+	512.25776	222.4
[M+K]+	533.18710	215.4
[M+H-H2O]+	477.22120	208.4
[M+HCOO]-	539.22214	222.6
[M+CH3COO]-	553.23779	223.6
[M+Na-2H]-	515.19861	215.2
[M]+	494.22339	216.2
[M]-	494.22449	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.23122

219.6

[M+Na]+

517.21316

220.9

[M-H]-

493.21666

225.3

[M+NH4]+

512.25776

222.4

[M+K]+

533.18710

215.4

[M+H-H2O]+

477.22120

208.4

[M+HCOO]-

539.22214

222.6

[M+CH3COO]-

553.23779

223.6

[M+Na-2H]-

515.19861

215.2

[M]+

494.22339

216.2

[M]-

494.22449

216.2

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

Schembl7439188

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe