PubChemLite - Einecs 266-914-9 (C44H56N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1=CC=C(C=C1)N(C2=CC=C(C=C2)CCCCCCCC)C3(C4=CC=CC=C4C(=O)O3)C5=CC=C(C=C5)N(C)C

InChI

InChI=1S/C44H56N2O2/c1-5-7-9-11-13-15-19-35-23-29-39(30-24-35)46(40-31-25-36(26-32-40)20-16-14-12-10-8-6-2)44(37-27-33-38(34-28-37)45(3)4)42-22-18-17-21-41(42)43(47)48-44/h17-18,21-34H,5-16,19-20H2,1-4H3

InChIKey

VHAKYQXQOXNMCV-UHFFFAOYSA-N

Compound name

3-[4-(dimethylamino)phenyl]-3-(4-octyl-N-(4-octylphenyl)anilino)-2-benzofuran-1-one

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]+	645.44148	274.4
[M+Na]+	667.42342	274.0
[M-H]-	643.42692	287.6
[M+NH4]+	662.46802	277.8
[M+K]+	683.39736	267.8
[M+H-H2O]+	627.43146	259.7
[M+HCOO]-	689.43240	291.6
[M+CH3COO]-	703.44805	282.9
[M+Na-2H]-	665.40887	267.3
[M]+	644.43365	281.0
[M]-	644.43475	281.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.44148

274.4

[M+Na]+

667.42342

274.0

[M-H]-

643.42692

287.6

[M+NH4]+

662.46802

277.8

[M+K]+

683.39736

267.8

[M+H-H2O]+

627.43146

259.7

[M+HCOO]-

689.43240

291.6

[M+CH3COO]-

703.44805

282.9

[M+Na-2H]-

665.40887

267.3

[M]+

644.43365

281.0

[M]-

644.43475

281.0

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

Einecs 266-914-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe