PubChemLite - Schembl2204383 (C22H24FN5O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CS1)CN2CCN3C(=O)C(=C(N=C3C2(C)C)C(=O)NCC4=CC=C(C=C4)F)O

InChI

InChI=1S/C22H24FN5O3S/c1-13-25-16(12-32-13)11-27-8-9-28-20(31)18(29)17(26-21(28)22(27,2)3)19(30)24-10-14-4-6-15(23)7-5-14/h4-7,12,29H,8-11H2,1-3H3,(H,24,30)

InChIKey

QMKCUXAENKGIJZ-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-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]+	458.16568	206.9
[M+Na]+	480.14762	216.5
[M-H]-	456.15112	210.7
[M+NH4]+	475.19222	214.9
[M+K]+	496.12156	209.2
[M+H-H2O]+	440.15566	196.6
[M+HCOO]-	502.15660	215.8
[M+CH3COO]-	516.17225	214.3
[M+Na-2H]-	478.13307	205.0
[M]+	457.15785	209.5
[M]-	457.15895	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16568

206.9

[M+Na]+

480.14762

216.5

[M-H]-

456.15112

210.7

[M+NH4]+

475.19222

214.9

[M+K]+

496.12156

209.2

[M+H-H2O]+

440.15566

196.6

[M+HCOO]-

502.15660

215.8

[M+CH3COO]-

516.17225

214.3

[M+Na-2H]-

478.13307

205.0

[M]+

457.15785

209.5

[M]-

457.15895

209.5

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

Schembl2204383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe