PubChemLite - Nicodicosapent (C28H39N3O2)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)C1=CN=CC=C1

InChI

InChI=1S/C28H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-23-24-31-28(33)26-20-19-22-29-25-26/h3-4,6-7,9-10,12-13,15-16,19-20,22,25H,2,5,8,11,14,17-18,21,23-24H2,1H3,(H,30,32)(H,31,33)/b4-3-,7-6-,10-9-,13-12-,16-15-

InChIKey

YYQALOWPCKMFDQ-JLNKQSITSA-N

Compound name

N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-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]+	450.31151	219.5
[M+Na]+	472.29345	218.8
[M-H]-	448.29695	218.3
[M+NH4]+	467.33805	226.1
[M+K]+	488.26739	210.0
[M+H-H2O]+	432.30149	208.8
[M+HCOO]-	494.30243	238.3
[M+CH3COO]-	508.31808	236.3
[M+Na-2H]-	470.27890	216.3
[M]+	449.30368	221.3
[M]-	449.30478	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.31151

219.5

[M+Na]+

472.29345

218.8

[M-H]-

448.29695

218.3

[M+NH4]+

467.33805

226.1

[M+K]+

488.26739

210.0

[M+H-H2O]+

432.30149

208.8

[M+HCOO]-

494.30243

238.3

[M+CH3COO]-

508.31808

236.3

[M+Na-2H]-

470.27890

216.3

[M]+

449.30368

221.3

[M]-

449.30478

221.3

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

Nicodicosapent

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe