PubChemLite - Schembl7443219 (C29H36N2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H36N2O4S/c1-21(2)23-12-6-7-13-25(23)36-27-24(32)20-29(35-28(27)34,22-10-4-3-5-11-22)15-9-8-14-26(33)31-18-16-30-17-19-31/h3-7,10-13,21,30,32H,8-9,14-20H2,1-2H3

InChIKey

OCMPUUYBDHNZCQ-UHFFFAOYSA-N

Compound name

4-hydroxy-2-(5-oxo-5-piperazin-1-ylpentyl)-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]+	509.24688	223.5
[M+Na]+	531.22882	224.3
[M-H]-	507.23232	228.9
[M+NH4]+	526.27342	225.7
[M+K]+	547.20276	218.7
[M+H-H2O]+	491.23686	212.1
[M+HCOO]-	553.23780	226.1
[M+CH3COO]-	567.25345	236.8
[M+Na-2H]-	529.21427	218.7
[M]+	508.23905	220.4
[M]-	508.24015	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.24688

223.5

[M+Na]+

531.22882

224.3

[M-H]-

507.23232

228.9

[M+NH4]+

526.27342

225.7

[M+K]+

547.20276

218.7

[M+H-H2O]+

491.23686

212.1

[M+HCOO]-

553.23780

226.1

[M+CH3COO]-

567.25345

236.8

[M+Na-2H]-

529.21427

218.7

[M]+

508.23905

220.4

[M]-

508.24015

220.4

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

Schembl7443219

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe