PubChemLite - Chembl560322 (C20H22FN7O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC3=NNN=C3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C20H22FN7O3/c1-20(2)19-24-15(17(30)22-9-12-3-5-13(21)6-4-12)16(29)18(31)28(19)8-7-27(20)11-14-10-23-26-25-14/h3-6,10,29H,7-9,11H2,1-2H3,(H,22,30)(H,23,25,26)

InChIKey

ZHXKMYZORWGULJ-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-triazol-4-ylmethyl)-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]+	428.18410	202.5
[M+Na]+	450.16604	211.4
[M-H]-	426.16954	202.8
[M+NH4]+	445.21064	207.2
[M+K]+	466.13998	203.6
[M+H-H2O]+	410.17408	189.9
[M+HCOO]-	472.17502	212.4
[M+CH3COO]-	486.19067	208.6
[M+Na-2H]-	448.15149	203.1
[M]+	427.17627	200.6
[M]-	427.17737	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.18410

202.5

[M+Na]+

450.16604

211.4

[M-H]-

426.16954

202.8

[M+NH4]+

445.21064

207.2

[M+K]+

466.13998

203.6

[M+H-H2O]+

410.17408

189.9

[M+HCOO]-

472.17502

212.4

[M+CH3COO]-

486.19067

208.6

[M+Na-2H]-

448.15149

203.1

[M]+

427.17627

200.6

[M]-

427.17737

200.6

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

Chembl560322

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe