PubChemLite - Nsc701794 (C29H41N3O4S2)

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)C4CCCC4

InChI

InChI=1S/C29H41N3O4S2/c1-24-10-14-28(15-11-24)37(33,34)31-20-6-18-30(27-8-4-5-9-27)19-7-21-32(23-26(3)22-31)38(35,36)29-16-12-25(2)13-17-29/h10-17,27H,3-9,18-23H2,1-2H3

InChIKey

VQAAEJGLYPKBNZ-UHFFFAOYSA-N

Compound name

9-cyclopentyl-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]+	560.26113	227.5
[M+Na]+	582.24307	230.3
[M-H]-	558.24657	232.3
[M+NH4]+	577.28767	227.3
[M+K]+	598.21701	224.3
[M+H-H2O]+	542.25111	222.0
[M+HCOO]-	604.25205	226.3
[M+CH3COO]-	618.26770	239.0
[M+Na-2H]-	580.22852	221.3
[M]+	559.25330	220.6
[M]-	559.25440	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.26113

227.5

[M+Na]+

582.24307

230.3

[M-H]-

558.24657

232.3

[M+NH4]+

577.28767

227.3

[M+K]+

598.21701

224.3

[M+H-H2O]+

542.25111

222.0

[M+HCOO]-

604.25205

226.3

[M+CH3COO]-

618.26770

239.0

[M+Na-2H]-

580.22852

221.3

[M]+

559.25330

220.6

[M]-

559.25440

220.6

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

Nsc701794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe