PubChemLite - 149246-39-9 (C20H22Cl4N10O3)

Structural Information

Molecular Formula

SMILES

C1COCCN(CCOCCOCCN1C2=NC(=NC3=C2NC(=N3)Cl)Cl)C4=NC(=NC5=C4NC(=N5)Cl)Cl

InChI

InChI=1S/C20H22Cl4N10O3/c21-17-25-11-13(27-17)29-19(23)31-15(11)33-1-5-35-6-2-34(4-8-37-10-9-36-7-3-33)16-12-14(28-18(22)26-12)30-20(24)32-16/h1-10H2,(H,25,27,29,31)(H,26,28,30,32)

InChIKey

LYLDCKZGIIHHIX-UHFFFAOYSA-N

Compound name

7,13-bis(2,8-dichloro-7H-purin-6-yl)-1,4,10-trioxa-7,13-diazacyclopentadecane

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]+	591.07033	210.6
[M+Na]+	613.05227	218.2
[M-H]-	589.05577	205.8
[M+NH4]+	608.09687	200.4
[M+K]+	629.02621	215.7
[M+H-H2O]+	573.06031	197.1
[M+HCOO]-	635.06125	191.4
[M+CH3COO]-	649.07690	210.7
[M+Na-2H]-	611.03772	202.2
[M]+	590.06250	206.7
[M]-	590.06360	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.07033

210.6

[M+Na]+

613.05227

218.2

[M-H]-

589.05577

205.8

[M+NH4]+

608.09687

200.4

[M+K]+

629.02621

215.7

[M+H-H2O]+

573.06031

197.1

[M+HCOO]-

635.06125

191.4

[M+CH3COO]-

649.07690

210.7

[M+Na-2H]-

611.03772

202.2

[M]+

590.06250

206.7

[M]-

590.06360

206.7

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

149246-39-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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