PubChemLite - 73972-57-3 (C22H40N8O4)

Structural Information

Molecular Formula

SMILES

CN1CN(C(=O)C2=C1N=C(N2C)N3CCN(CC3)CCO)CC(CN4CCN(CC4)CCO)O

InChI

InChI=1S/C22H40N8O4/c1-24-17-30(16-18(33)15-28-5-3-26(4-6-28)11-13-31)21(34)19-20(24)23-22(25(19)2)29-9-7-27(8-10-29)12-14-32/h18,31-33H,3-17H2,1-2H3

InChIKey

XPQGBMZDLREAKA-UHFFFAOYSA-N

Compound name

8-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-3,7-dimethyl-2H-purin-6-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]+	481.32454	226.8
[M+Na]+	503.30648	228.5
[M-H]-	479.30998	221.8
[M+NH4]+	498.35108	224.0
[M+K]+	519.28042	221.7
[M+H-H2O]+	463.31452	214.0
[M+HCOO]-	525.31546	223.3
[M+CH3COO]-	539.33111	235.2
[M+Na-2H]-	501.29193	217.5
[M]+	480.31671	220.2
[M]-	480.31781	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.32454

226.8

[M+Na]+

503.30648

228.5

[M-H]-

479.30998

221.8

[M+NH4]+

498.35108

224.0

[M+K]+

519.28042

221.7

[M+H-H2O]+

463.31452

214.0

[M+HCOO]-

525.31546

223.3

[M+CH3COO]-

539.33111

235.2

[M+Na-2H]-

501.29193

217.5

[M]+

480.31671

220.2

[M]-

480.31781

220.2

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

73972-57-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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