PubChemLite - Chembl549422 (C19H21FN8O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCN1CC3=NNN=N3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C19H21FN8O3/c1-19(2)18-22-14(16(30)21-9-11-3-5-12(20)6-4-11)15(29)17(31)28(18)8-7-27(19)10-13-23-25-26-24-13/h3-6,29H,7-10H2,1-2H3,(H,21,30)(H,23,24,25,26)

InChIKey

SZMXBVLFEKAFCW-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(2H-tetrazol-5-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]+	429.17934	202.8
[M+Na]+	451.16128	212.1
[M-H]-	427.16478	202.1
[M+NH4]+	446.20588	206.1
[M+K]+	467.13522	204.1
[M+H-H2O]+	411.16932	190.0
[M+HCOO]-	473.17026	211.7
[M+CH3COO]-	487.18591	208.5
[M+Na-2H]-	449.14673	203.8
[M]+	428.17151	201.0
[M]-	428.17261	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.17934

202.8

[M+Na]+

451.16128

212.1

[M-H]-

427.16478

202.1

[M+NH4]+

446.20588

206.1

[M+K]+

467.13522

204.1

[M+H-H2O]+

411.16932

190.0

[M+HCOO]-

473.17026

211.7

[M+CH3COO]-

487.18591

208.5

[M+Na-2H]-

449.14673

203.8

[M]+

428.17151

201.0

[M]-

428.17261

201.0

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

Chembl549422

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe