PubChemLite - Ethyl 7-methylene-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane-1-carboxylate (C27H37N3O6S2)

Structural Information

Molecular Formula

SMILES

CCOC(=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/C27H37N3O6S2/c1-5-36-27(31)28-16-6-18-29(37(32,33)25-12-8-22(2)9-13-25)20-24(4)21-30(19-7-17-28)38(34,35)26-14-10-23(3)11-15-26/h8-15H,4-7,16-21H2,1-3H3

InChIKey

KARFSUSOJPNPAT-UHFFFAOYSA-N

Compound name

ethyl 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]+	564.21968	226.5
[M+Na]+	586.20162	229.6
[M-H]-	562.20512	228.4
[M+NH4]+	581.24622	224.2
[M+K]+	602.17556	224.2
[M+H-H2O]+	546.20966	220.4
[M+HCOO]-	608.21060	225.6
[M+CH3COO]-	622.22625	239.8
[M+Na-2H]-	584.18707	223.5
[M]+	563.21185	223.9
[M]-	563.21295	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.21968

226.5

[M+Na]+

586.20162

229.6

[M-H]-

562.20512

228.4

[M+NH4]+

581.24622

224.2

[M+K]+

602.17556

224.2

[M+H-H2O]+

546.20966

220.4

[M+HCOO]-

608.21060

225.6

[M+CH3COO]-

622.22625

239.8

[M+Na-2H]-

584.18707

223.5

[M]+

563.21185

223.9

[M]-

563.21295

223.9

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

Ethyl 7-methylene-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe