PubChemLite - 149246-40-2 (C22H26Cl4N10O4)

Structural Information

Molecular Formula

SMILES

C1COCCOCCN(CCOCCOCCN1C2=NC(=NC3=C2NC(=N3)Cl)Cl)C4=NC(=NC5=C4NC(=N5)Cl)Cl

InChI

InChI=1S/C22H26Cl4N10O4/c23-19-27-13-15(29-19)31-21(25)33-17(13)35-1-5-37-9-10-39-7-3-36(4-8-40-12-11-38-6-2-35)18-14-16(30-20(24)28-14)32-22(26)34-18/h1-12H2,(H,27,29,31,33)(H,28,30,32,34)

InChIKey

CDMZFVWNBWQQKX-UHFFFAOYSA-N

Compound name

7,16-bis(2,8-dichloro-7H-purin-6-yl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

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]+	635.09651	216.6
[M+Na]+	657.07845	222.6
[M-H]-	633.08195	213.0
[M+NH4]+	652.12305	203.5
[M+K]+	673.05239	221.7
[M+H-H2O]+	617.08649	203.4
[M+HCOO]-	679.08743	195.2
[M+CH3COO]-	693.10308	215.7
[M+Na-2H]-	655.06390	206.5
[M]+	634.08868	212.1
[M]-	634.08978	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.09651

216.6

[M+Na]+

657.07845

222.6

[M-H]-

633.08195

213.0

[M+NH4]+

652.12305

203.5

[M+K]+

673.05239

221.7

[M+H-H2O]+

617.08649

203.4

[M+HCOO]-

679.08743

195.2

[M+CH3COO]-

693.10308

215.7

[M+Na-2H]-

655.06390

206.5

[M]+

634.08868

212.1

[M]-

634.08978

212.1

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

149246-40-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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