PubChemLite - Schembl7443181 (C29H35NO4S2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=CC=C1SC2=C(CC(OC2=O)(CCCCC(=O)N3CCSCC3)C4=CC=CC=C4)O

InChI

InChI=1S/C29H35NO4S2/c1-21(2)23-12-6-7-13-25(23)36-27-24(31)20-29(34-28(27)33,22-10-4-3-5-11-22)15-9-8-14-26(32)30-16-18-35-19-17-30/h3-7,10-13,21,31H,8-9,14-20H2,1-2H3

InChIKey

DQTDKHYHUBQQHE-UHFFFAOYSA-N

Compound name

4-hydroxy-2-(5-oxo-5-thiomorpholin-4-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]+	526.20802	222.1
[M+Na]+	548.18996	223.2
[M-H]-	524.19346	229.3
[M+NH4]+	543.23456	226.0
[M+K]+	564.16390	217.6
[M+H-H2O]+	508.19800	212.1
[M+HCOO]-	570.19894	222.8
[M+CH3COO]-	584.21459	239.7
[M+Na-2H]-	546.17541	217.8
[M]+	525.20019	221.3
[M]-	525.20129	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.20802

222.1

[M+Na]+

548.18996

223.2

[M-H]-

524.19346

229.3

[M+NH4]+

543.23456

226.0

[M+K]+

564.16390

217.6

[M+H-H2O]+

508.19800

212.1

[M+HCOO]-

570.19894

222.8

[M+CH3COO]-

584.21459

239.7

[M+Na-2H]-

546.17541

217.8

[M]+

525.20019

221.3

[M]-

525.20129

221.3

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

Schembl7443181

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe