PubChemLite - Brn 6032930 (C44H71F2NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OC(F)F)C(=O)OCCCCCCCCCCCCCC)C)C

InChI

InChI=1S/C44H71F2NO5/c1-5-7-9-11-13-15-17-19-21-23-25-29-33-50-42(48)39-35(3)47-36(4)40(41(39)37-31-27-28-32-38(37)52-44(45)46)43(49)51-34-30-26-24-22-20-18-16-14-12-10-8-6-2/h27-28,31-32,41,44,47H,5-26,29-30,33-34H2,1-4H3

InChIKey

UTACJMGUZMXDSE-UHFFFAOYSA-N

Compound name

ditetradecyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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]+	732.53728	294.8
[M+Na]+	754.51922	268.3
[M-H]-	730.52272	248.3
[M+NH4]+	749.56382	264.5
[M+K]+	770.49316	282.2
[M+H-H2O]+	714.52726	279.6
[M+HCOO]-	776.52820	271.2
[M+CH3COO]-	790.54385	289.1
[M+Na-2H]-	752.50467	278.2
[M]+	731.52945	257.7
[M]-	731.53055	257.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.53728

294.8

[M+Na]+

754.51922

268.3

[M-H]-

730.52272

248.3

[M+NH4]+

749.56382

264.5

[M+K]+

770.49316

282.2

[M+H-H2O]+

714.52726

279.6

[M+HCOO]-

776.52820

271.2

[M+CH3COO]-

790.54385

289.1

[M+Na-2H]-

752.50467

278.2

[M]+

731.52945

257.7

[M]-

731.53055

257.7

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

Brn 6032930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe