PubChemLite - Atl-801 (C24H25N7O3)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C(=O)N(C1=O)C3CC3)NC(=N2)C4=CN=C(C=C4)N(CC)C(=O)C5=CN=CC=C5

InChI

InChI=1S/C24H25N7O3/c1-3-12-30-21-19(23(33)31(24(30)34)17-8-9-17)27-20(28-21)15-7-10-18(26-14-15)29(4-2)22(32)16-6-5-11-25-13-16/h5-7,10-11,13-14,17H,3-4,8-9,12H2,1-2H3,(H,27,28)

InChIKey

WULKGVCEOREGQF-UHFFFAOYSA-N

Compound name

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-2-yl]-N-ethylpyridine-3-carboxamide

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]+	460.20915	225.3
[M+Na]+	482.19109	236.3
[M-H]-	458.19459	232.3
[M+NH4]+	477.23569	223.5
[M+K]+	498.16503	225.8
[M+H-H2O]+	442.19913	213.3
[M+HCOO]-	504.20007	241.4
[M+CH3COO]-	518.21572	231.5
[M+Na-2H]-	480.17654	224.4
[M]+	459.20132	231.3
[M]-	459.20242	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.20915

225.3

[M+Na]+

482.19109

236.3

[M-H]-

458.19459

232.3

[M+NH4]+

477.23569

223.5

[M+K]+

498.16503

225.8

[M+H-H2O]+

442.19913

213.3

[M+HCOO]-

504.20007

241.4

[M+CH3COO]-

518.21572

231.5

[M+Na-2H]-

480.17654

224.4

[M]+

459.20132

231.3

[M]-

459.20242

231.3

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

Atl-801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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