PubChemLite - Schembl2206748 (C22H27FN6O5)

Structural Information

Molecular Formula

SMILES

CN(C)CC1C2=NC(=C(C(=O)N2CCN1C(=O)C(=O)N(C)C)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C22H27FN6O5/c1-26(2)12-15-18-25-16(19(31)24-11-13-5-7-14(23)8-6-13)17(30)20(32)29(18)10-9-28(15)22(34)21(33)27(3)4/h5-8,15,30H,9-12H2,1-4H3,(H,24,31)

InChIKey

HBZIVPUCFKUQJE-UHFFFAOYSA-N

Compound name

9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[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]+	475.20998	211.2
[M+Na]+	497.19192	215.8
[M-H]-	473.19542	214.9
[M+NH4]+	492.23652	215.6
[M+K]+	513.16586	214.1
[M+H-H2O]+	457.19996	199.4
[M+HCOO]-	519.20090	225.8
[M+CH3COO]-	533.21655	250.2
[M+Na-2H]-	495.17737	209.3
[M]+	474.20215	212.7
[M]-	474.20325	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.20998

211.2

[M+Na]+

497.19192

215.8

[M-H]-

473.19542

214.9

[M+NH4]+

492.23652

215.6

[M+K]+

513.16586

214.1

[M+H-H2O]+

457.19996

199.4

[M+HCOO]-

519.20090

225.8

[M+CH3COO]-

533.21655

250.2

[M+Na-2H]-

495.17737

209.3

[M]+

474.20215

212.7

[M]-

474.20325

212.7

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

Schembl2206748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe