PubChemLite - Chembl409826 (C30H38N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CN=CC=C4

InChI

InChI=1S/C30H38N4O4S2/c1-25-8-12-29(13-9-25)39(35,36)33-19-5-17-32(24-28-7-4-16-31-21-28)18-6-20-34(23-27(3)22-33)40(37,38)30-14-10-26(2)11-15-30/h4,7-16,21H,3,5-6,17-20,22-24H2,1-2H3

InChIKey

KOCIOOLHFYLDKW-UHFFFAOYSA-N

Compound name

3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyridin-3-ylmethyl)-1,5,9-triazacyclododecane

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]+	583.24074	232.5
[M+Na]+	605.22268	236.4
[M-H]-	581.22618	235.8
[M+NH4]+	600.26728	227.7
[M+K]+	621.19662	228.5
[M+H-H2O]+	565.23072	224.4
[M+HCOO]-	627.23166	231.2
[M+CH3COO]-	641.24731	243.9
[M+Na-2H]-	603.20813	230.2
[M]+	582.23291	226.9
[M]-	582.23401	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.24074

232.5

[M+Na]+

605.22268

236.4

[M-H]-

581.22618

235.8

[M+NH4]+

600.26728

227.7

[M+K]+

621.19662

228.5

[M+H-H2O]+

565.23072

224.4

[M+HCOO]-

627.23166

231.2

[M+CH3COO]-

641.24731

243.9

[M+Na-2H]-

603.20813

230.2

[M]+

582.23291

226.9

[M]-

582.23401

226.9

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

Chembl409826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe