PubChemLite - Chembl272624 (C28H41N3O4S2)

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)CC(C)C

InChI

InChI=1S/C28H41N3O4S2/c1-23(2)20-29-16-6-18-30(36(32,33)27-12-8-24(3)9-13-27)21-26(5)22-31(19-7-17-29)37(34,35)28-14-10-25(4)11-15-28/h8-15,23H,5-7,16-22H2,1-4H3

InChIKey

LKXKCLFXNLLAQQ-UHFFFAOYSA-N

Compound name

3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylpropyl)-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]+	548.26113	224.3
[M+Na]+	570.24307	227.4
[M-H]-	546.24657	226.0
[M+NH4]+	565.28767	222.8
[M+K]+	586.21701	220.9
[M+H-H2O]+	530.25111	218.1
[M+HCOO]-	592.25205	222.5
[M+CH3COO]-	606.26770	240.1
[M+Na-2H]-	568.22852	219.8
[M]+	547.25330	220.2
[M]-	547.25440	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.26113

224.3

[M+Na]+

570.24307

227.4

[M-H]-

546.24657

226.0

[M+NH4]+

565.28767

222.8

[M+K]+

586.21701

220.9

[M+H-H2O]+

530.25111

218.1

[M+HCOO]-

592.25205

222.5

[M+CH3COO]-

606.26770

240.1

[M+Na-2H]-

568.22852

219.8

[M]+

547.25330

220.2

[M]-

547.25440

220.2

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

Chembl272624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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