PubChemLite - Chembl561729 (C23H28FN5O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC(=O)N3CCOCC3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C23H28FN5O5/c1-23(2)22-26-18(20(32)25-13-15-3-5-16(24)6-4-15)19(31)21(33)29(22)8-7-28(23)14-17(30)27-9-11-34-12-10-27/h3-6,31H,7-14H2,1-2H3,(H,25,32)

InChIKey

TYGGXTQYDZIYQW-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-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]+	474.21474	215.5
[M+Na]+	496.19668	220.5
[M-H]-	472.20018	217.9
[M+NH4]+	491.24128	217.7
[M+K]+	512.17062	216.4
[M+H-H2O]+	456.20472	202.0
[M+HCOO]-	518.20566	221.8
[M+CH3COO]-	532.22131	237.5
[M+Na-2H]-	494.18213	214.5
[M]+	473.20691	212.1
[M]-	473.20801	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.21474

215.5

[M+Na]+

496.19668

220.5

[M-H]-

472.20018

217.9

[M+NH4]+

491.24128

217.7

[M+K]+

512.17062

216.4

[M+H-H2O]+

456.20472

202.0

[M+HCOO]-

518.20566

221.8

[M+CH3COO]-

532.22131

237.5

[M+Na-2H]-

494.18213

214.5

[M]+

473.20691

212.1

[M]-

473.20801

212.1

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

Chembl561729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe