147296-94-4 (C30H33N5O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C(=NC(=C1)C)N=C(N(C2=O)C3=CC=CC=C3)SCCCN4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C30H33N5O3S/c1-3-38-29(37)25-21-22(2)31-27-26(25)28(36)35(24-13-8-5-9-14-24)30(32-27)39-20-10-15-33-16-18-34(19-17-33)23-11-6-4-7-12-23/h4-9,11-14,21H,3,10,15-20H2,1-2H3

InChIKey

IFYXGJROLPIBBF-UHFFFAOYSA-N

Compound name

ethyl 7-methyl-4-oxo-3-phenyl-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]+	544.237676	234.2
[M+Na]+	566.219618	239.5
[M-H]-	542.223124	239.4
[M+NH4]+	561.264223	232.7
[M+K]+	582.193558	230.1
[M+H-H2O]+	526.227660	219.3
[M+HCOO]-	588.228601	239.0
[M+CH3COO]-	602.244251	237.7
[M+Na-2H]-	564.205066	231.8
[M]+	543.22985142	235.9
[M]-	543.23094858	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.237676

234.2

[M+Na]+

566.219618

239.5

[M-H]-

542.223124

239.4

[M+NH4]+

561.264223

232.7

[M+K]+

582.193558

230.1

[M+H-H2O]+

526.227660

219.3

[M+HCOO]-

588.228601

239.0

[M+CH3COO]-

602.244251

237.7

[M+Na-2H]-

564.205066

231.8

[M]+

543.22985142

235.9

[M]-

543.23094858

235.9

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

147296-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe