PubChemLite - Chembl120944 (C28H48FNO)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H48FNO/c1-5-6-7-16-19-22-28(3,4)23-20-17-14-12-10-8-9-11-13-15-18-21-26(2)27(31)30-25-24-29/h8-9,12-15,20,23,26H,5-7,10-11,16-19,21-22,24-25H2,1-4H3,(H,30,31)/b9-8-,14-12-,15-13-,23-20-

InChIKey

FNVGQXLOPHGANI-RPHFINAJSA-N

Compound name

(5Z,8Z,11Z,14Z)-N-(2-fluoroethyl)-2,16,16-trimethyltricosa-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]+	434.37926	221.1
[M+Na]+	456.36120	220.2
[M-H]-	432.36470	213.0
[M+NH4]+	451.40580	222.2
[M+K]+	472.33514	212.7
[M+H-H2O]+	416.36924	212.5
[M+HCOO]-	478.37018	230.7
[M+CH3COO]-	492.38583	236.8
[M+Na-2H]-	454.34665	214.7
[M]+	433.37143	224.4
[M]-	433.37253	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.37926

221.1

[M+Na]+

456.36120

220.2

[M-H]-

432.36470

213.0

[M+NH4]+

451.40580

222.2

[M+K]+

472.33514

212.7

[M+H-H2O]+

416.36924

212.5

[M+HCOO]-

478.37018

230.7

[M+CH3COO]-

492.38583

236.8

[M+Na-2H]-

454.34665

214.7

[M]+

433.37143

224.4

[M]-

433.37253

224.4

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

Chembl120944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe