PubChemLite - Nsc701788 (C29H43N3O4S2)

Structural Information

Molecular Formula

SMILES

CCC(C)CN1CCCN(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/C29H43N3O4S2/c1-6-24(2)21-30-17-7-19-31(37(33,34)28-13-9-25(3)10-14-28)22-27(5)23-32(20-8-18-30)38(35,36)29-15-11-26(4)12-16-29/h9-16,24H,5-8,17-23H2,1-4H3

InChIKey

SNSWWRDSINTZSL-UHFFFAOYSA-N

Compound name

9-(2-methylbutyl)-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]+	562.27678	227.9
[M+Na]+	584.25872	230.5
[M-H]-	560.26222	229.4
[M+NH4]+	579.30332	225.9
[M+K]+	600.23266	223.9
[M+H-H2O]+	544.26676	221.5
[M+HCOO]-	606.26770	225.8
[M+CH3COO]-	620.28335	242.9
[M+Na-2H]-	582.24417	223.1
[M]+	561.26895	224.1
[M]-	561.27005	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.27678

227.9

[M+Na]+

584.25872

230.5

[M-H]-

560.26222

229.4

[M+NH4]+

579.30332

225.9

[M+K]+

600.23266

223.9

[M+H-H2O]+

544.26676

221.5

[M+HCOO]-

606.26770

225.8

[M+CH3COO]-

620.28335

242.9

[M+Na-2H]-

582.24417

223.1

[M]+

561.26895

224.1

[M]-

561.27005

224.1

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

Nsc701788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe