PubChemLite - Einecs 229-920-2 (C38H40N6O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C=C4)C)C)OC)OC)C

InChI

InChI=1S/C38H40N6O6/c1-21-9-13-29(23(3)17-21)39-37(47)35(25(5)45)43-41-31-15-11-27(19-33(31)49-7)28-12-16-32(34(20-28)50-8)42-44-36(26(6)46)38(48)40-30-14-10-22(2)18-24(30)4/h9-20,35-36H,1-8H3,(H,39,47)(H,40,48)

InChIKey

YXSIPVMEJUWUHA-UHFFFAOYSA-N

Compound name

2-[[4-[4-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide

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]+	677.30818	269.8
[M+Na]+	699.29012	269.6
[M-H]-	675.29362	286.1
[M+NH4]+	694.33472	268.6
[M+K]+	715.26406	270.9
[M+H-H2O]+	659.29816	254.5
[M+HCOO]-	721.29910	295.1
[M+CH3COO]-	735.31475	304.0
[M+Na-2H]-	697.27557	264.3
[M]+	676.30035	277.5
[M]-	676.30145	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.30818

269.8

[M+Na]+

699.29012

269.6

[M-H]-

675.29362

286.1

[M+NH4]+

694.33472

268.6

[M+K]+

715.26406

270.9

[M+H-H2O]+

659.29816

254.5

[M+HCOO]-

721.29910

295.1

[M+CH3COO]-

735.31475

304.0

[M+Na-2H]-

697.27557

264.3

[M]+

676.30035

277.5

[M]-

676.30145

277.5

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

Einecs 229-920-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe