PubChemLite - (5z)-5-[2-(6-chloropurin-9-yl)ethylidene]-3,4-bis[(4-nitrophenyl)methoxy]furan-2-one (C25H17ClN6O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1COC\2=C(C(=O)O/C2=C\CN3C=NC4=C3N=CN=C4Cl)OCC5=CC=C(C=C5)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C25H17ClN6O8/c26-23-20-24(28-13-27-23)30(14-29-20)10-9-19-21(38-11-15-1-5-17(6-2-15)31(34)35)22(25(33)40-19)39-12-16-3-7-18(8-4-16)32(36)37/h1-9,13-14H,10-12H2/b19-9-

InChIKey

UDKAVQZAAGEEIO-OCKHKDLRSA-N

Compound name

(5Z)-5-[2-(6-chloropurin-9-yl)ethylidene]-3,4-bis[(4-nitrophenyl)methoxy]furan-2-one

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]+	565.08693	231.9
[M+Na]+	587.06887	234.7
[M-H]-	563.07237	241.8
[M+NH4]+	582.11347	230.7
[M+K]+	603.04281	222.6
[M+H-H2O]+	547.07691	227.3
[M+HCOO]-	609.07785	245.5
[M+CH3COO]-	623.09350	236.1
[M+Na-2H]-	585.05432	236.9
[M]+	564.07910	235.4
[M]-	564.08020	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.08693

231.9

[M+Na]+

587.06887

234.7

[M-H]-

563.07237

241.8

[M+NH4]+

582.11347

230.7

[M+K]+

603.04281

222.6

[M+H-H2O]+

547.07691

227.3

[M+HCOO]-

609.07785

245.5

[M+CH3COO]-

623.09350

236.1

[M+Na-2H]-

585.05432

236.9

[M]+

564.07910

235.4

[M]-

564.08020

235.4

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

(5z)-5-[2-(6-chloropurin-9-yl)ethylidene]-3,4-bis[(4-nitrophenyl)methoxy]furan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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