PubChemLite - Chembl557308 (C23H28FN5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC(=O)N3CCCC3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C23H28FN5O4/c1-23(2)22-26-18(20(32)25-13-15-5-7-16(24)8-6-15)19(31)21(33)29(22)12-11-28(23)14-17(30)27-9-3-4-10-27/h5-8,31H,3-4,9-14H2,1-2H3,(H,25,32)

InChIKey

PVCMUOGKTIHRPU-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2-oxo-2-pyrrolidin-1-ylethyl)-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]+	458.21980	209.3
[M+Na]+	480.20174	215.1
[M-H]-	456.20524	212.0
[M+NH4]+	475.24634	215.8
[M+K]+	496.17568	209.3
[M+H-H2O]+	440.20978	197.4
[M+HCOO]-	502.21072	218.9
[M+CH3COO]-	516.22637	233.8
[M+Na-2H]-	478.18719	206.2
[M]+	457.21197	206.3
[M]-	457.21307	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.21980

209.3

[M+Na]+

480.20174

215.1

[M-H]-

456.20524

212.0

[M+NH4]+

475.24634

215.8

[M+K]+

496.17568

209.3

[M+H-H2O]+

440.20978

197.4

[M+HCOO]-

502.21072

218.9

[M+CH3COO]-

516.22637

233.8

[M+Na-2H]-

478.18719

206.2

[M]+

457.21197

206.3

[M]-

457.21307

206.3

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

Chembl557308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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