PubChemLite - Schembl5881028 (C25H28ClN5O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1CCC2(CC(=C(C(=O)O2)SC3=NC(=C4C=NNC4=N3)N)O)C5CCCC5)Cl)OC

InChI

InChI=1S/C25H28ClN5O5S/c1-34-18-10-19(35-2)16(26)9-13(18)7-8-25(14-5-3-4-6-14)11-17(32)20(23(33)36-25)37-24-29-21(27)15-12-28-31-22(15)30-24/h9-10,12,14,32H,3-8,11H2,1-2H3,(H3,27,28,29,30,31)

InChIKey

HHHJELPCZSBSHX-UHFFFAOYSA-N

Compound name

5-[(4-amino-1H-pyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-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]+	546.15724	223.2
[M+Na]+	568.13918	232.0
[M-H]-	544.14268	230.9
[M+NH4]+	563.18378	228.0
[M+K]+	584.11312	226.1
[M+H-H2O]+	528.14722	214.8
[M+HCOO]-	590.14816	227.0
[M+CH3COO]-	604.16381	229.6
[M+Na-2H]-	566.12463	218.6
[M]+	545.14941	229.4
[M]-	545.15051	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.15724

223.2

[M+Na]+

568.13918

232.0

[M-H]-

544.14268

230.9

[M+NH4]+

563.18378

228.0

[M+K]+

584.11312

226.1

[M+H-H2O]+

528.14722

214.8

[M+HCOO]-

590.14816

227.0

[M+CH3COO]-

604.16381

229.6

[M+Na-2H]-

566.12463

218.6

[M]+

545.14941

229.4

[M]-

545.15051

229.4

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

Schembl5881028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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