PubChemLite - Cada n-oxide (C31H39N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[N+](CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)(CC4=CC=CC=C4)[O-]

InChI

InChI=1S/C31H39N3O5S2/c1-26-11-15-30(16-12-26)40(36,37)32-19-7-21-34(35,25-29-9-5-4-6-10-29)22-8-20-33(24-28(3)23-32)41(38,39)31-17-13-27(2)14-18-31/h4-6,9-18H,3,7-8,19-25H2,1-2H3

InChIKey

CVMGMZVELDNFHW-UHFFFAOYSA-N

Compound name

1-benzyl-7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1-oxido-5,9-diaza-1-azoniacyclododecane

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]+	598.24038	232.9
[M+Na]+	620.22232	234.5
[M-H]-	596.22582	235.9
[M+NH4]+	615.26692	229.4
[M+K]+	636.19626	222.6
[M+H-H2O]+	580.23036	229.1
[M+HCOO]-	642.23130	231.3
[M+CH3COO]-	656.24695	235.3
[M+Na-2H]-	618.20777	235.0
[M]+	597.23255	223.5
[M]-	597.23365	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.24038

232.9

[M+Na]+

620.22232

234.5

[M-H]-

596.22582

235.9

[M+NH4]+

615.26692

229.4

[M+K]+

636.19626

222.6

[M+H-H2O]+

580.23036

229.1

[M+HCOO]-

642.23130

231.3

[M+CH3COO]-

656.24695

235.3

[M+Na-2H]-

618.20777

235.0

[M]+

597.23255

223.5

[M]-

597.23365

223.5

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

Cada n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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