68689-96-3 (C25H28N6O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)CCC(=O)C4=CC=C(C=C4)NC(=O)C)C(=O)O

InChI

InChI=1S/C25H28N6O5/c1-3-30-15-20(24(35)36)22(34)19-14-26-25(28-23(19)30)31-12-10-29(11-13-31)9-8-21(33)17-4-6-18(7-5-17)27-16(2)32/h4-7,14-15H,3,8-13H2,1-2H3,(H,27,32)(H,35,36)

InChIKey

MTRBFJNLINKVQN-UHFFFAOYSA-N

Compound name

2-[4-[3-(4-acetamidophenyl)-3-oxopropyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

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]+	493.219406	219.0
[M+Na]+	515.201348	223.2
[M-H]-	491.204854	221.1
[M+NH4]+	510.245953	218.1
[M+K]+	531.175288	217.2
[M+H-H2O]+	475.209390	205.7
[M+HCOO]-	537.210331	227.2
[M+CH3COO]-	551.225981	243.5
[M+Na-2H]-	513.186796	217.7
[M]+	492.21158142	218.2
[M]-	492.21267858	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.219406

219.0

[M+Na]+

515.201348

223.2

[M-H]-

491.204854

221.1

[M+NH4]+

510.245953

218.1

[M+K]+

531.175288

217.2

[M+H-H2O]+

475.209390

205.7

[M+HCOO]-

537.210331

227.2

[M+CH3COO]-

551.225981

243.5

[M+Na-2H]-

513.186796

217.7

[M]+

492.21158142

218.2

[M]-

492.21267858

218.2

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

68689-96-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe