PubChemLite - Schembl13925183 (C28H39N3O6S2)

Structural Information

Molecular Formula

SMILES

CCCOC(=O)N1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C28H39N3O6S2/c1-5-20-37-28(32)29-16-6-18-30(38(33,34)26-12-8-23(2)9-13-26)21-25(4)22-31(19-7-17-29)39(35,36)27-14-10-24(3)11-15-27/h8-15H,4-7,16-22H2,1-3H3

InChIKey

OYPIZFGUZSCSEI-UHFFFAOYSA-N

Compound name

propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate

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]+	578.23528	230.1
[M+Na]+	600.21722	232.7
[M-H]-	576.22072	231.8
[M+NH4]+	595.26182	227.2
[M+K]+	616.19116	227.2
[M+H-H2O]+	560.22526	223.9
[M+HCOO]-	622.22620	228.9
[M+CH3COO]-	636.24185	242.5
[M+Na-2H]-	598.20267	226.7
[M]+	577.22745	227.8
[M]-	577.22855	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.23528

230.1

[M+Na]+

600.21722

232.7

[M-H]-

576.22072

231.8

[M+NH4]+

595.26182

227.2

[M+K]+

616.19116

227.2

[M+H-H2O]+

560.22526

223.9

[M+HCOO]-

622.22620

228.9

[M+CH3COO]-

636.24185

242.5

[M+Na-2H]-

598.20267

226.7

[M]+

577.22745

227.8

[M]-

577.22855

227.8

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

Schembl13925183

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe