PubChemLite - Adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-butyl-amide (C27H37N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)

InChIKey

RCSLIFYNVZXHOC-UHFFFAOYSA-N

Compound name

N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]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]+	484.26283	203.2
[M+Na]+	506.24477	199.5
[M-H]-	482.24827	199.7
[M+NH4]+	501.28937	217.3
[M+K]+	522.21871	197.1
[M+H-H2O]+	466.25281	194.3
[M+HCOO]-	528.25375	202.9
[M+CH3COO]-	542.26940	205.9
[M+Na-2H]-	504.23022	214.1
[M]+	483.25500	207.3
[M]-	483.25610	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.26283

203.2

[M+Na]+

506.24477

199.5

[M-H]-

482.24827

199.7

[M+NH4]+

501.28937

217.3

[M+K]+

522.21871

197.1

[M+H-H2O]+

466.25281

194.3

[M+HCOO]-

528.25375

202.9

[M+CH3COO]-

542.26940

205.9

[M+Na-2H]-

504.23022

214.1

[M]+

483.25500

207.3

[M]-

483.25610

207.3

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-butyl-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe