PubChemLite - Ml 1042 (C26H24Cl2N4O8)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)COC3=CC=C(C=C3)Cl)OC(=O)COC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H24Cl2N4O8/c1-30-24-23(25(35)31(2)26(30)36)32(15-29-24)11-20(40-22(34)14-38-19-9-5-17(28)6-10-19)12-39-21(33)13-37-18-7-3-16(27)4-8-18/h3-10,15,20H,11-14H2,1-2H3

InChIKey

MASPOVFZXOCNOE-UHFFFAOYSA-N

Compound name

[2-[2-(4-chlorophenoxy)acetyl]oxy-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl] 2-(4-chlorophenoxy)acetate

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]+	591.10438	224.9
[M+Na]+	613.08632	234.1
[M-H]-	589.08982	231.3
[M+NH4]+	608.13092	226.5
[M+K]+	629.06026	230.1
[M+H-H2O]+	573.09436	213.3
[M+HCOO]-	635.09530	232.1
[M+CH3COO]-	649.11095	251.7
[M+Na-2H]-	611.07177	222.7
[M]+	590.09655	240.5
[M]-	590.09765	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.10438

224.9

[M+Na]+

613.08632

234.1

[M-H]-

589.08982

231.3

[M+NH4]+

608.13092

226.5

[M+K]+

629.06026

230.1

[M+H-H2O]+

573.09436

213.3

[M+HCOO]-

635.09530

232.1

[M+CH3COO]-

649.11095

251.7

[M+Na-2H]-

611.07177

222.7

[M]+

590.09655

240.5

[M]-

590.09765

240.5

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

Ml 1042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe