PubChemLite - 147297-03-8 (C30H33N5O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C(=NC(=C1)C)N(C(=O)N(C2=O)C3=CC=CC=C3)CCCN4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C30H33N5O4/c1-3-39-29(37)25-21-22(2)31-27-26(25)28(36)35(24-13-8-5-9-14-24)30(38)34(27)16-10-15-32-17-19-33(20-18-32)23-11-6-4-7-12-23/h4-9,11-14,21H,3,10,15-20H2,1-2H3

InChIKey

DMNVXBJVUHTMDJ-UHFFFAOYSA-N

Compound name

ethyl 7-methyl-2,4-dioxo-3-phenyl-1-[3-(4-phenylpiperazin-1-yl)propyl]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]+	528.26051	235.5
[M+Na]+	550.24245	241.0
[M-H]-	526.24595	241.1
[M+NH4]+	545.28705	233.7
[M+K]+	566.21639	232.5
[M+H-H2O]+	510.25049	218.7
[M+HCOO]-	572.25143	244.3
[M+CH3COO]-	586.26708	239.2
[M+Na-2H]-	548.22790	233.5
[M]+	527.25268	235.7
[M]-	527.25378	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.26051

235.5

[M+Na]+

550.24245

241.0

[M-H]-

526.24595

241.1

[M+NH4]+

545.28705

233.7

[M+K]+

566.21639

232.5

[M+H-H2O]+

510.25049

218.7

[M+HCOO]-

572.25143

244.3

[M+CH3COO]-

586.26708

239.2

[M+Na-2H]-

548.22790

233.5

[M]+

527.25268

235.7

[M]-

527.25378

235.7

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

147297-03-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe