PubChemLite - Chembl271133 (C31H40ClN3O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H40ClN3O4S2/c1-26-10-14-30(15-11-26)40(36,37)34-20-6-18-33(23-28-8-4-3-5-9-28)19-7-21-35(25-29(22-32)24-34)41(38,39)31-16-12-27(2)13-17-31/h3-5,8-17,29H,6-7,18-25H2,1-2H3

InChIKey

BARFRFBNDXSABS-UHFFFAOYSA-N

Compound name

9-benzyl-3-(chloromethyl)-1,5-bis-(4-methylphenyl)sulfonyl-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]+	618.22218	237.8
[M+Na]+	640.20412	241.4
[M-H]-	616.20762	242.4
[M+NH4]+	635.24872	234.1
[M+K]+	656.17806	233.8
[M+H-H2O]+	600.21216	230.2
[M+HCOO]-	662.21310	233.0
[M+CH3COO]-	676.22875	247.7
[M+Na-2H]-	638.18957	234.9
[M]+	617.21435	235.2
[M]-	617.21545	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.22218

237.8

[M+Na]+

640.20412

241.4

[M-H]-

616.20762

242.4

[M+NH4]+

635.24872

234.1

[M+K]+

656.17806

233.8

[M+H-H2O]+

600.21216

230.2

[M+HCOO]-

662.21310

233.0

[M+CH3COO]-

676.22875

247.7

[M+Na-2H]-

638.18957

234.9

[M]+

617.21435

235.2

[M]-

617.21545

235.2

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

Chembl271133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe