147296-96-6 (C25H31N5O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C(=NC(=C1)C)N=C(N(C2=O)C)SCCCN3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C25H31N5O3S/c1-4-33-24(32)20-17-18(2)26-22-21(20)23(31)28(3)25(27-22)34-16-8-11-29-12-14-30(15-13-29)19-9-6-5-7-10-19/h5-7,9-10,17H,4,8,11-16H2,1-3H3

InChIKey

ZNCBDNSHVQQTFB-UHFFFAOYSA-N

Compound name

ethyl 3,7-dimethyl-4-oxo-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]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]+	482.222026	219.3
[M+Na]+	504.203968	225.8
[M-H]-	480.207474	222.1
[M+NH4]+	499.248573	221.3
[M+K]+	520.177908	217.9
[M+H-H2O]+	464.212010	206.4
[M+HCOO]-	526.212951	224.7
[M+CH3COO]-	540.228601	224.3
[M+Na-2H]-	502.189416	216.8
[M]+	481.21420142	222.6
[M]-	481.21529858	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.222026

219.3

[M+Na]+

504.203968

225.8

[M-H]-

480.207474

222.1

[M+NH4]+

499.248573

221.3

[M+K]+

520.177908

217.9

[M+H-H2O]+

464.212010

206.4

[M+HCOO]-

526.212951

224.7

[M+CH3COO]-

540.228601

224.3

[M+Na-2H]-

502.189416

216.8

[M]+

481.21420142

222.6

[M]-

481.21529858

222.6

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

147296-96-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe