PubChemLite - 9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylene-1,5,9-triazacyclododecane (C31H39N3O6S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)OC)CC4=CC=CC=C4

InChI

InChI=1S/C31H39N3O6S2/c1-26-23-33(41(35,36)30-15-11-28(39-2)12-16-30)21-7-19-32(25-27-9-5-4-6-10-27)20-8-22-34(24-26)42(37,38)31-17-13-29(40-3)14-18-31/h4-6,9-18H,1,7-8,19-25H2,2-3H3

InChIKey

IZDUKJVDLGBCAP-UHFFFAOYSA-N

Compound name

9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-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]+	614.23528	237.8
[M+Na]+	636.21722	240.2
[M-H]-	612.22072	242.0
[M+NH4]+	631.26182	232.7
[M+K]+	652.19116	234.2
[M+H-H2O]+	596.22526	229.8
[M+HCOO]-	658.22620	237.8
[M+CH3COO]-	672.24185	248.3
[M+Na-2H]-	634.20267	236.3
[M]+	613.22745	234.7
[M]-	613.22855	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.23528

237.8

[M+Na]+

636.21722

240.2

[M-H]-

612.22072

242.0

[M+NH4]+

631.26182

232.7

[M+K]+

652.19116

234.2

[M+H-H2O]+

596.22526

229.8

[M+HCOO]-

658.22620

237.8

[M+CH3COO]-

672.24185

248.3

[M+Na-2H]-

634.20267

236.3

[M]+

613.22745

234.7

[M]-

613.22855

234.7

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

9-benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylene-1,5,9-triazacyclododecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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