PubChemLite - Diethyl 2-[[(oxo[?]yl)amino]methylene]propanedioate (C25H25NO6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(=CNC1=CC2=C3C(CCC2)C(=O)C4=CC=CC=C4OC3=C1)C(=O)OCC

InChI

InChI=1S/C25H25NO6/c1-3-30-24(28)19(25(29)31-4-2)14-26-16-12-15-8-7-10-18-22(15)21(13-16)32-20-11-6-5-9-17(20)23(18)27/h5-6,9,11-14,18,26H,3-4,7-8,10H2,1-2H3

InChIKey

HTRQWJBVKNPFLN-UHFFFAOYSA-N

Compound name

diethyl 2-[[(9-oxo-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-16-yl)amino]methylidene]propanedioate

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]+	436.17546	200.7
[M+Na]+	458.15740	203.7
[M-H]-	434.16090	206.8
[M+NH4]+	453.20200	210.9
[M+K]+	474.13134	206.1
[M+H-H2O]+	418.16544	194.3
[M+HCOO]-	480.16638	213.5
[M+CH3COO]-	494.18203	233.6
[M+Na-2H]-	456.14285	202.7
[M]+	435.16763	201.9
[M]-	435.16873	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.17546

200.7

[M+Na]+

458.15740

203.7

[M-H]-

434.16090

206.8

[M+NH4]+

453.20200

210.9

[M+K]+

474.13134

206.1

[M+H-H2O]+

418.16544

194.3

[M+HCOO]-

480.16638

213.5

[M+CH3COO]-

494.18203

233.6

[M+Na-2H]-

456.14285

202.7

[M]+

435.16763

201.9

[M]-

435.16873

201.9

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

Diethyl 2-[[(oxo[?]yl)amino]methylene]propanedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe