PubChemLite - 2-(o-cyanophenoxy)-3'-hydroxy-4'-(perfluorobutyryl)aminotetradecananilide (C31H36F7N3O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C(=O)NC1=CC(=C(C=C1)NC(=O)C(C(C(F)(F)F)(F)F)(F)F)O)OC2=CC=CC=C2C#N

InChI

InChI=1S/C31H36F7N3O4/c1-2-3-4-5-6-7-8-9-10-11-16-26(45-25-15-13-12-14-21(25)20-39)27(43)40-22-17-18-23(24(42)19-22)41-28(44)29(32,33)30(34,35)31(36,37)38/h12-15,17-19,26,42H,2-11,16H2,1H3,(H,40,43)(H,41,44)

InChIKey

IKYSSHCBAUZNMC-UHFFFAOYSA-N

Compound name

2-(2-cyanophenoxy)-N-[4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-hydroxyphenyl]tetradecanamide

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]+	648.26668	247.2
[M+Na]+	670.24862	249.1
[M-H]-	646.25212	240.5
[M+NH4]+	665.29322	245.6
[M+K]+	686.22256	243.8
[M+H-H2O]+	630.25666	226.4
[M+HCOO]-	692.25760	250.2
[M+CH3COO]-	706.27325	273.2
[M+Na-2H]-	668.23407	241.2
[M]+	647.25885	236.6
[M]-	647.25995	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.26668

247.2

[M+Na]+

670.24862

249.1

[M-H]-

646.25212

240.5

[M+NH4]+

665.29322

245.6

[M+K]+

686.22256

243.8

[M+H-H2O]+

630.25666

226.4

[M+HCOO]-

692.25760

250.2

[M+CH3COO]-

706.27325

273.2

[M+Na-2H]-

668.23407

241.2

[M]+

647.25885

236.6

[M]-

647.25995

236.6

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

2-(o-cyanophenoxy)-3'-hydroxy-4'-(perfluorobutyryl)aminotetradecananilide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe