PubChemLite - 1,4,7-tritosyl-1,4,7,10-tetraazacyclododecane (C29H38N4O6S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCNCCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C29H38N4O6S3/c1-24-4-10-27(11-5-24)40(34,35)31-18-16-30-17-19-32(41(36,37)28-12-6-25(2)7-13-28)21-23-33(22-20-31)42(38,39)29-14-8-26(3)9-15-29/h4-15,30H,16-23H2,1-3H3

InChIKey

DSXJEODHPCMQEG-UHFFFAOYSA-N

Compound name

1,4,7-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]+	635.20268	237.1
[M+Na]+	657.18462	240.1
[M-H]-	633.18812	238.2
[M+NH4]+	652.22922	229.9
[M+K]+	673.15856	231.9
[M+H-H2O]+	617.19266	231.3
[M+HCOO]-	679.19360	229.7
[M+CH3COO]-	693.20925	246.8
[M+Na-2H]-	655.17007	238.9
[M]+	634.19485	230.7
[M]-	634.19595	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.20268

237.1

[M+Na]+

657.18462

240.1

[M-H]-

633.18812

238.2

[M+NH4]+

652.22922

229.9

[M+K]+

673.15856

231.9

[M+H-H2O]+

617.19266

231.3

[M+HCOO]-

679.19360

229.7

[M+CH3COO]-

693.20925

246.8

[M+Na-2H]-

655.17007

238.9

[M]+

634.19485

230.7

[M]-

634.19595

230.7

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

1,4,7-tritosyl-1,4,7,10-tetraazacyclododecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe