PubChemLite - Nsc701786 (C31H45N3O4S2)

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)CC4CCCCC4

InChI

InChI=1S/C31H45N3O4S2/c1-26-11-15-30(16-12-26)39(35,36)33-21-7-19-32(25-29-9-5-4-6-10-29)20-8-22-34(24-28(3)23-33)40(37,38)31-17-13-27(2)14-18-31/h11-18,29H,3-10,19-25H2,1-2H3

InChIKey

BPCKUGLTPMPMRZ-UHFFFAOYSA-N

Compound name

9-(cyclohexylmethyl)-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]+	588.29244	233.6
[M+Na]+	610.27438	234.1
[M-H]-	586.27788	236.5
[M+NH4]+	605.31898	229.7
[M+K]+	626.24832	227.2
[M+H-H2O]+	570.28242	226.0
[M+HCOO]-	632.28336	229.2
[M+CH3COO]-	646.29901	245.3
[M+Na-2H]-	608.25983	228.6
[M]+	587.28461	224.4
[M]-	587.28571	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.29244

233.6

[M+Na]+

610.27438

234.1

[M-H]-

586.27788

236.5

[M+NH4]+

605.31898

229.7

[M+K]+

626.24832

227.2

[M+H-H2O]+

570.28242

226.0

[M+HCOO]-

632.28336

229.2

[M+CH3COO]-

646.29901

245.3

[M+Na-2H]-

608.25983

228.6

[M]+

587.28461

224.4

[M]-

587.28571

224.4

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

Nsc701786

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe