PubChemLite - Dtxsid80886187 (C25H34N4O10)

Structural Information

Molecular Formula

SMILES

COCCN1C(=O)C(C(=O)N(C1=O)CCOC)C=CC=CC=C2C(=O)N(C(=O)N(C2=O)CCOC)CCOC

InChI

InChI=1S/C25H34N4O10/c1-36-14-10-26-20(30)18(21(31)27(24(26)34)11-15-37-2)8-6-5-7-9-19-22(32)28(12-16-38-3)25(35)29(23(19)33)13-17-39-4/h5-9,18H,10-17H2,1-4H3

InChIKey

AFGOEELRPFHCOT-UHFFFAOYSA-N

Compound name

5-[5-[1,3-bis(2-methoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]penta-2,4-dienylidene]-1,3-bis(2-methoxyethyl)-1,3-diazinane-2,4,6-trione

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]+	551.23478	222.9
[M+Na]+	573.21672	228.1
[M-H]-	549.22022	222.9
[M+NH4]+	568.26132	222.6
[M+K]+	589.19066	224.1
[M+H-H2O]+	533.22476	212.3
[M+HCOO]-	595.22570	232.7
[M+CH3COO]-	609.24135	254.1
[M+Na-2H]-	571.20217	215.4
[M]+	550.22695	231.1
[M]-	550.22805	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.23478

222.9

[M+Na]+

573.21672

228.1

[M-H]-

549.22022

222.9

[M+NH4]+

568.26132

222.6

[M+K]+

589.19066

224.1

[M+H-H2O]+

533.22476

212.3

[M+HCOO]-

595.22570

232.7

[M+CH3COO]-

609.24135

254.1

[M+Na-2H]-

571.20217

215.4

[M]+

550.22695

231.1

[M]-

550.22805

231.1

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

Dtxsid80886187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe