PubChemLite - Nsc701781 (C31H43N3O4S2)

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)CC4CCC=CC4

InChI

InChI=1S/C31H43N3O4S2/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/h4-5,11-18,29H,3,6-10,19-25H2,1-2H3

InChIKey

IKOUVIXVVKUGRM-UHFFFAOYSA-N

Compound name

9-(cyclohex-3-en-1-ylmethyl)-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]+	586.27678	233.3
[M+Na]+	608.25872	234.8
[M-H]-	584.26222	236.7
[M+NH4]+	603.30332	229.6
[M+K]+	624.23266	227.6
[M+H-H2O]+	568.26676	225.6
[M+HCOO]-	630.26770	230.3
[M+CH3COO]-	644.28335	244.9
[M+Na-2H]-	606.24417	229.1
[M]+	585.26895	225.3
[M]-	585.27005	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.27678

233.3

[M+Na]+

608.25872

234.8

[M-H]-

584.26222

236.7

[M+NH4]+

603.30332

229.6

[M+K]+

624.23266

227.6

[M+H-H2O]+

568.26676

225.6

[M+HCOO]-

630.26770

230.3

[M+CH3COO]-

644.28335

244.9

[M+Na-2H]-

606.24417

229.1

[M]+

585.26895

225.3

[M]-

585.27005

225.3

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

Nsc701781

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe