PubChemLite - Otssp167 (C25H28Cl2N4O2)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CN=C2C=CC(=NC2=C1NC3CCC(CC3)CN(C)C)C4=CC(=C(C(=C4)Cl)O)Cl

InChI

InChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)

InChIKey

DKZYXHCYPUVGAF-UHFFFAOYSA-N

Compound name

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone

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]+	487.16622	216.2
[M+Na]+	509.14816	222.4
[M-H]-	485.15166	222.5
[M+NH4]+	504.19276	222.7
[M+K]+	525.12210	215.3
[M+H-H2O]+	469.15620	205.5
[M+HCOO]-	531.15714	221.7
[M+CH3COO]-	545.17279	222.4
[M+Na-2H]-	507.13361	213.9
[M]+	486.15839	218.3
[M]-	486.15949	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.16622

216.2

[M+Na]+

509.14816

222.4

[M-H]-

485.15166

222.5

[M+NH4]+

504.19276

222.7

[M+K]+

525.12210

215.3

[M+H-H2O]+

469.15620

205.5

[M+HCOO]-

531.15714

221.7

[M+CH3COO]-

545.17279

222.4

[M+Na-2H]-

507.13361

213.9

[M]+

486.15839

218.3

[M]-

486.15949

218.3

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

Otssp167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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