PubChemLite - Frax1036 (C28H32ClN7O)

Structural Information

Molecular Formula

SMILES

CCN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=C(C=C3)C4=NC(=CN=C4)C)Cl)NCCC5CCN(CC5)C

InChI

InChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34)

InChIKey

RYCBSFIKWACFBY-UHFFFAOYSA-N

Compound name

6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrido[2,3-d]pyrimidin-7-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]+	518.24294	234.9
[M+Na]+	540.22488	242.7
[M-H]-	516.22838	239.3
[M+NH4]+	535.26948	233.7
[M+K]+	556.19882	231.4
[M+H-H2O]+	500.23292	218.0
[M+HCOO]-	562.23386	239.7
[M+CH3COO]-	576.24951	238.7
[M+Na-2H]-	538.21033	234.2
[M]+	517.23511	235.3
[M]-	517.23621	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.24294

234.9

[M+Na]+

540.22488

242.7

[M-H]-

516.22838

239.3

[M+NH4]+

535.26948

233.7

[M+K]+

556.19882

231.4

[M+H-H2O]+

500.23292

218.0

[M+HCOO]-

562.23386

239.7

[M+CH3COO]-

576.24951

238.7

[M+Na-2H]-

538.21033

234.2

[M]+

517.23511

235.3

[M]-

517.23621

235.3

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

Frax1036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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