PubChemLite - Chembl121073 (C27H46FNO)

Structural Information

Molecular Formula

SMILES

CCCCCC(C)(C)C/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCF

InChI

InChI=1S/C27H46FNO/c1-5-6-18-21-27(3,4)22-19-16-14-12-10-8-7-9-11-13-15-17-20-25(2)26(30)29-24-23-28/h7,9-10,12-13,15-16,19,25H,5-6,8,11,14,17-18,20-24H2,1-4H3,(H,29,30)/b9-7-,12-10-,15-13-,19-16-

InChIKey

LCXOKJHEOHVYGG-BYKJYWHHSA-N

Compound name

(5Z,8Z,11Z,14Z)-N-(2-fluoroethyl)-2,17,17-trimethyldocosa-5,8,11,14-tetraenamide

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]+	420.36363	216.7
[M+Na]+	442.34557	216.3
[M-H]-	418.34907	212.3
[M+NH4]+	437.39017	218.7
[M+K]+	458.31951	209.0
[M+H-H2O]+	402.35361	208.3
[M+HCOO]-	464.35455	227.5
[M+CH3COO]-	478.37020	233.9
[M+Na-2H]-	440.33102	210.8
[M]+	419.35580	219.7
[M]-	419.35690	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.36363

216.7

[M+Na]+

442.34557

216.3

[M-H]-

418.34907

212.3

[M+NH4]+

437.39017

218.7

[M+K]+

458.31951

209.0

[M+H-H2O]+

402.35361

208.3

[M+HCOO]-

464.35455

227.5

[M+CH3COO]-

478.37020

233.9

[M+Na-2H]-

440.33102

210.8

[M]+

419.35580

219.7

[M]-

419.35690

219.7

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

Chembl121073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe