PubChemLite - Schembl4113774 (C30H37N3O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H37N3O5S2/c1-25-10-14-29(15-11-25)39(35,36)32-20-6-18-31(22-27-8-4-3-5-9-27)19-7-21-33(24-28(34)23-32)40(37,38)30-16-12-26(2)13-17-30/h3-5,8-17H,6-7,18-24H2,1-2H3

InChIKey

OTSDMPMVQIPTNX-UHFFFAOYSA-N

Compound name

9-benzyl-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-one

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]+	584.22475	232.0
[M+Na]+	606.20669	235.4
[M-H]-	582.21019	236.5
[M+NH4]+	601.25129	228.3
[M+K]+	622.18063	228.7
[M+H-H2O]+	566.21473	224.3
[M+HCOO]-	628.21567	232.1
[M+CH3COO]-	642.23132	243.5
[M+Na-2H]-	604.19214	230.2
[M]+	583.21692	227.4
[M]-	583.21802	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.22475

232.0

[M+Na]+

606.20669

235.4

[M-H]-

582.21019

236.5

[M+NH4]+

601.25129

228.3

[M+K]+

622.18063

228.7

[M+H-H2O]+

566.21473

224.3

[M+HCOO]-

628.21567

232.1

[M+CH3COO]-

642.23132

243.5

[M+Na-2H]-

604.19214

230.2

[M]+

583.21692

227.4

[M]-

583.21802

227.4

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

Schembl4113774

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe