PubChemLite - 160031-36-7 (C31H35N5O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C(=NC(=C1)C)N(C(=O)N(C2=O)C3=CC=CC=C3)CCCCN4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C31H35N5O4/c1-3-40-30(38)26-22-23(2)32-28-27(26)29(37)36(25-14-8-5-9-15-25)31(39)35(28)17-11-10-16-33-18-20-34(21-19-33)24-12-6-4-7-13-24/h4-9,12-15,22H,3,10-11,16-21H2,1-2H3

InChIKey

CEIALHUCRRVMCS-UHFFFAOYSA-N

Compound name

ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[4-(4-phenylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-5-carboxylate

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]+	542.27618	239.4
[M+Na]+	564.25812	244.4
[M-H]-	540.26162	244.8
[M+NH4]+	559.30272	237.0
[M+K]+	580.23206	235.8
[M+H-H2O]+	524.26616	222.5
[M+HCOO]-	586.26710	247.9
[M+CH3COO]-	600.28275	242.7
[M+Na-2H]-	562.24357	236.9
[M]+	541.26835	239.9
[M]-	541.26945	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.27618

239.4

[M+Na]+

564.25812

244.4

[M-H]-

540.26162

244.8

[M+NH4]+

559.30272

237.0

[M+K]+

580.23206

235.8

[M+H-H2O]+

524.26616

222.5

[M+HCOO]-

586.26710

247.9

[M+CH3COO]-

600.28275

242.7

[M+Na-2H]-

562.24357

236.9

[M]+

541.26835

239.9

[M]-

541.26945

239.9

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

160031-36-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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