PubChemLite - Brn 6029324 (C28H38N4O4S2)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCCNC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NCCCN4CCOCC4

InChI

InChI=1S/C28H38N4O4S2/c33-27(29-11-5-13-31-15-19-35-20-16-31)23-7-1-3-9-25(23)37-38-26-10-4-2-8-24(26)28(34)30-12-6-14-32-17-21-36-22-18-32/h1-4,7-10H,5-6,11-22H2,(H,29,33)(H,30,34)

InChIKey

NQKAXKSLWJHSEC-UHFFFAOYSA-N

Compound name

N-(3-morpholin-4-ylpropyl)-2-[[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]disulfanyl]benzamide

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]+	559.24074	225.6
[M+Na]+	581.22268	223.0
[M-H]-	557.22618	232.1
[M+NH4]+	576.26728	223.3
[M+K]+	597.19662	218.1
[M+H-H2O]+	541.23072	213.9
[M+HCOO]-	603.23166	227.1
[M+CH3COO]-	617.24731	249.8
[M+Na-2H]-	579.20813	223.7
[M]+	558.23291	223.0
[M]-	558.23401	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.24074

225.6

[M+Na]+

581.22268

223.0

[M-H]-

557.22618

232.1

[M+NH4]+

576.26728

223.3

[M+K]+

597.19662

218.1

[M+H-H2O]+

541.23072

213.9

[M+HCOO]-

603.23166

227.1

[M+CH3COO]-

617.24731

249.8

[M+Na-2H]-

579.20813

223.7

[M]+

558.23291

223.0

[M]-

558.23401

223.0

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

Brn 6029324

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe