PubChemLite - 8-((2-(n,n-bis(4-phthalimidobutyl)amino)ethyl)oxy)thiochroman (C35H37N3O5S)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(=CC=C2)OCCN(CCCCN3C(=O)C4=CC=CC=C4C3=O)CCCCN5C(=O)C6=CC=CC=C6C5=O)SC1

InChI

InChI=1S/C35H37N3O5S/c39-32-26-13-1-2-14-27(26)33(40)37(32)20-7-5-18-36(22-23-43-30-17-9-11-25-12-10-24-44-31(25)30)19-6-8-21-38-34(41)28-15-3-4-16-29(28)35(38)42/h1-4,9,11,13-17H,5-8,10,12,18-24H2

InChIKey

QDVISXSLIYCGBP-UHFFFAOYSA-N

Compound name

2-[4-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl-[4-(1,3-dioxoisoindol-2-yl)butyl]amino]butyl]isoindole-1,3-dione

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]+	612.25268	247.9
[M+Na]+	634.23462	250.8
[M-H]-	610.23812	256.9
[M+NH4]+	629.27922	253.8
[M+K]+	650.20856	244.4
[M+H-H2O]+	594.24266	237.7
[M+HCOO]-	656.24360	256.7
[M+CH3COO]-	670.25925	252.1
[M+Na-2H]-	632.22007	241.5
[M]+	611.24485	254.2
[M]-	611.24595	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.25268

247.9

[M+Na]+

634.23462

250.8

[M-H]-

610.23812

256.9

[M+NH4]+

629.27922

253.8

[M+K]+

650.20856

244.4

[M+H-H2O]+

594.24266

237.7

[M+HCOO]-

656.24360

256.7

[M+CH3COO]-

670.25925

252.1

[M+Na-2H]-

632.22007

241.5

[M]+

611.24485

254.2

[M]-

611.24595

254.2

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

8-((2-(n,n-bis(4-phthalimidobutyl)amino)ethyl)oxy)thiochroman

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe