PubChemLite - Dtxsid501100494 (C23H39N3O13)

Structural Information

Molecular Formula

SMILES

COCCOCCNC(=O)OCC(COC(=O)NCCOCCOC)OCCCC(=O)ON1C(=O)CCC1=O

InChI

InChI=1S/C23H39N3O13/c1-32-12-14-34-10-7-24-22(30)37-16-18(17-38-23(31)25-8-11-35-15-13-33-2)36-9-3-4-21(29)39-26-19(27)5-6-20(26)28/h18H,3-17H2,1-2H3,(H,24,30)(H,25,31)

InChIKey

JPSOMVHAJCTVMS-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 4-[1,3-bis[2-(2-methoxyethoxy)ethylcarbamoyloxy]propan-2-yloxy]butanoate

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]+	566.25558	245.4
[M+Na]+	588.23752	256.9
[M-H]-	564.24102	251.9
[M+NH4]+	583.28212	257.9
[M+K]+	604.21146	246.1
[M+H-H2O]+	548.24556	249.3
[M+HCOO]-	610.24650	254.6
[M+CH3COO]-	624.26215	252.1
[M+Na-2H]-	586.22297	232.9
[M]+	565.24775	243.9
[M]-	565.24885	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.25558

245.4

[M+Na]+

588.23752

256.9

[M-H]-

564.24102

251.9

[M+NH4]+

583.28212

257.9

[M+K]+

604.21146

246.1

[M+H-H2O]+

548.24556

249.3

[M+HCOO]-

610.24650

254.6

[M+CH3COO]-

624.26215

252.1

[M+Na-2H]-

586.22297

232.9

[M]+

565.24775

243.9

[M]-

565.24885

243.9

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

Dtxsid501100494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe