PubChemLite - Nsc701780 (C29H38N4O4S2)

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=CN4

InChI

InChI=1S/C29H38N4O4S2/c1-24-8-12-28(13-9-24)38(34,35)32-19-5-17-31(23-27-7-4-16-30-27)18-6-20-33(22-26(3)21-32)39(36,37)29-14-10-25(2)11-15-29/h4,7-16,30H,3,5-6,17-23H2,1-2H3

InChIKey

LKYNYIKKAITLEG-UHFFFAOYSA-N

Compound name

3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(1H-pyrrol-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]+	571.24074	229.0
[M+Na]+	593.22268	233.3
[M-H]-	569.22618	232.3
[M+NH4]+	588.26728	226.5
[M+K]+	609.19662	225.8
[M+H-H2O]+	553.23072	223.3
[M+HCOO]-	615.23166	227.9
[M+CH3COO]-	629.24731	238.8
[M+Na-2H]-	591.20813	224.2
[M]+	570.23291	223.2
[M]-	570.23401	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.24074

229.0

[M+Na]+

593.22268

233.3

[M-H]-

569.22618

232.3

[M+NH4]+

588.26728

226.5

[M+K]+

609.19662

225.8

[M+H-H2O]+

553.23072

223.3

[M+HCOO]-

615.23166

227.9

[M+CH3COO]-

629.24731

238.8

[M+Na-2H]-

591.20813

224.2

[M]+

570.23291

223.2

[M]-

570.23401

223.2

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

Nsc701780

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe