PubChemLite - Schembl2207912 (C22H25FN6O4)

Structural Information

Molecular Formula

SMILES

CN(C)CC1C2=NC(=C(C(=O)N2CCN1CC3=COC=N3)O)C(=O)NCC4=CC=C(C=C4)F

InChI

InChI=1S/C22H25FN6O4/c1-27(2)11-17-20-26-18(21(31)24-9-14-3-5-15(23)6-4-14)19(30)22(32)29(20)8-7-28(17)10-16-12-33-13-25-16/h3-6,12-13,17,30H,7-11H2,1-2H3,(H,24,31)

InChIKey

DIRIEZAOCGTWIQ-UHFFFAOYSA-N

Compound name

9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-(1,3-oxazol-4-ylmethyl)-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]+	457.19942	209.7
[M+Na]+	479.18136	216.1
[M-H]-	455.18486	215.0
[M+NH4]+	474.22596	213.3
[M+K]+	495.15530	211.9
[M+H-H2O]+	439.18940	196.8
[M+HCOO]-	501.19034	223.7
[M+CH3COO]-	515.20599	239.5
[M+Na-2H]-	477.16681	209.0
[M]+	456.19159	211.2
[M]-	456.19269	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.19942

209.7

[M+Na]+

479.18136

216.1

[M-H]-

455.18486

215.0

[M+NH4]+

474.22596

213.3

[M+K]+

495.15530

211.9

[M+H-H2O]+

439.18940

196.8

[M+HCOO]-

501.19034

223.7

[M+CH3COO]-

515.20599

239.5

[M+Na-2H]-

477.16681

209.0

[M]+

456.19159

211.2

[M]-

456.19269

211.2

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

Schembl2207912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe