PubChemLite - Nsc701787 (C28H39N3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4CC4

InChI

InChI=1S/C28H39N3O4S2/c1-23-6-12-27(13-7-23)36(32,33)30-18-4-16-29(22-26-10-11-26)17-5-19-31(21-25(3)20-30)37(34,35)28-14-8-24(2)9-15-28/h6-9,12-15,26H,3-5,10-11,16-22H2,1-2H3

InChIKey

SZCCDQXSPKRZDH-UHFFFAOYSA-N

Compound name

9-(cyclopropylmethyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-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]+	546.24548	219.3
[M+Na]+	568.22742	223.5
[M-H]-	544.23092	223.6
[M+NH4]+	563.27202	213.8
[M+K]+	584.20136	217.3
[M+H-H2O]+	528.23546	213.8
[M+HCOO]-	590.23640	220.1
[M+CH3COO]-	604.25205	238.8
[M+Na-2H]-	566.21287	215.8
[M]+	545.23765	216.6
[M]-	545.23875	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.24548

219.3

[M+Na]+

568.22742

223.5

[M-H]-

544.23092

223.6

[M+NH4]+

563.27202

213.8

[M+K]+

584.20136

217.3

[M+H-H2O]+

528.23546

213.8

[M+HCOO]-

590.23640

220.1

[M+CH3COO]-

604.25205

238.8

[M+Na-2H]-

566.21287

215.8

[M]+

545.23765

216.6

[M]-

545.23875

216.6

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

Nsc701787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe