PubChemLite - Adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-octyl-amide (C31H45N3O3S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)

InChIKey

FZFMMSSQQXCBGM-UHFFFAOYSA-N

Compound name

N-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octyl]adamantane-1-carboxamide

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]+	540.32548	219.1
[M+Na]+	562.30742	213.5
[M-H]-	538.31092	214.5
[M+NH4]+	557.35202	230.8
[M+K]+	578.28136	210.5
[M+H-H2O]+	522.31546	209.5
[M+HCOO]-	584.31640	217.3
[M+CH3COO]-	598.33205	263.0
[M+Na-2H]-	560.29287	228.2
[M]+	539.31765	224.1
[M]-	539.31875	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.32548

219.1

[M+Na]+

562.30742

213.5

[M-H]-

538.31092

214.5

[M+NH4]+

557.35202

230.8

[M+K]+

578.28136

210.5

[M+H-H2O]+

522.31546

209.5

[M+HCOO]-

584.31640

217.3

[M+CH3COO]-

598.33205

263.0

[M+Na-2H]-

560.29287

228.2

[M]+

539.31765

224.1

[M]-

539.31875

224.1

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

Adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-octyl-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe