PubChemLite - Schembl2202493 (C25H27FN6O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC(=O)NCC3=CC=NC=C3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C25H27FN6O4/c1-25(2)24-30-20(22(35)29-14-16-3-5-18(26)6-4-16)21(34)23(36)32(24)12-11-31(25)15-19(33)28-13-17-7-9-27-10-8-17/h3-10,34H,11-15H2,1-2H3,(H,28,33)(H,29,35)

InChIKey

IGGZMGNASGVSKD-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

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]+	495.21508	219.2
[M+Na]+	517.19702	225.2
[M-H]-	493.20052	221.9
[M+NH4]+	512.24162	221.9
[M+K]+	533.17096	218.8
[M+H-H2O]+	477.20506	205.5
[M+HCOO]-	539.20600	230.9
[M+CH3COO]-	553.22165	244.5
[M+Na-2H]-	515.18247	221.0
[M]+	494.20725	218.0
[M]-	494.20835	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.21508

219.2

[M+Na]+

517.19702

225.2

[M-H]-

493.20052

221.9

[M+NH4]+

512.24162

221.9

[M+K]+

533.17096

218.8

[M+H-H2O]+

477.20506

205.5

[M+HCOO]-

539.20600

230.9

[M+CH3COO]-

553.22165

244.5

[M+Na-2H]-

515.18247

221.0

[M]+

494.20725

218.0

[M]-

494.20835

218.0

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

Schembl2202493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe