PubChemLite - 112193-80-3 (C36H44N4O6S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=CC=C5

InChI

InChI=1S/C36H44N4O6S3/c1-30-9-15-34(16-10-30)47(41,42)38-23-21-37(29-33-7-5-4-6-8-33)22-24-39(48(43,44)35-17-11-31(2)12-18-35)26-28-40(27-25-38)49(45,46)36-19-13-32(3)14-20-36/h4-20H,21-29H2,1-3H3

InChIKey

OZWGNPVYVRIYRI-UHFFFAOYSA-N

Compound name

1-benzyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

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]+	725.24958	255.0
[M+Na]+	747.23152	257.2
[M-H]-	723.23502	259.3
[M+NH4]+	742.27612	244.5
[M+K]+	763.20546	249.2
[M+H-H2O]+	707.23956	247.2
[M+HCOO]-	769.24050	248.3
[M+CH3COO]-	783.25615	264.2
[M+Na-2H]-	745.21697	256.7
[M]+	724.24175	249.7
[M]-	724.24285	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.24958

255.0

[M+Na]+

747.23152

257.2

[M-H]-

723.23502

259.3

[M+NH4]+

742.27612

244.5

[M+K]+

763.20546

249.2

[M+H-H2O]+

707.23956

247.2

[M+HCOO]-

769.24050

248.3

[M+CH3COO]-

783.25615

264.2

[M+Na-2H]-

745.21697

256.7

[M]+

724.24175

249.7

[M]-

724.24285

249.7

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

112193-80-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe