PubChemLite - Nsc701784 (C29H37N3O4S3)

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)CC4=CC=CS4

InChI

InChI=1S/C29H37N3O4S3/c1-24-8-12-28(13-9-24)38(33,34)31-18-5-16-30(23-27-7-4-20-37-27)17-6-19-32(22-26(3)21-31)39(35,36)29-14-10-25(2)11-15-29/h4,7-15,20H,3,5-6,16-19,21-23H2,1-2H3

InChIKey

NVPJMCGSFTVDAP-UHFFFAOYSA-N

Compound name

3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(thiophen-2-ylmethyl)-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]+	588.20192	231.7
[M+Na]+	610.18386	236.7
[M-H]-	586.18736	236.4
[M+NH4]+	605.22846	231.1
[M+K]+	626.15780	228.8
[M+H-H2O]+	570.19190	227.3
[M+HCOO]-	632.19284	228.9
[M+CH3COO]-	646.20849	241.6
[M+Na-2H]-	608.16931	227.8
[M]+	587.19409	227.1
[M]-	587.19519	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.20192

231.7

[M+Na]+

610.18386

236.7

[M-H]-

586.18736

236.4

[M+NH4]+

605.22846

231.1

[M+K]+

626.15780

228.8

[M+H-H2O]+

570.19190

227.3

[M+HCOO]-

632.19284

228.9

[M+CH3COO]-

646.20849

241.6

[M+Na-2H]-

608.16931

227.8

[M]+

587.19409

227.1

[M]-

587.19519

227.1

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

Nsc701784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe