PubChemLite - Schembl2895560 (C24H23FN4O5)

Structural Information

Molecular Formula

SMILES

C1CN2C(=C(C(=O)N(C2=O)C3=CC=C(C=C3)N4CCOCC4)O)C(=O)N1CC5=CC=C(C=C5)F

InChI

InChI=1S/C24H23FN4O5/c25-17-3-1-16(2-4-17)15-27-9-10-28-20(22(27)31)21(30)23(32)29(24(28)33)19-7-5-18(6-8-19)26-11-13-34-14-12-26/h1-8,30H,9-15H2

InChIKey

BNHXJLVVMKZOBA-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-morpholin-4-ylphenyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

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]+	467.17253	216.9
[M+Na]+	489.15447	224.4
[M-H]-	465.15797	222.7
[M+NH4]+	484.19907	217.3
[M+K]+	505.12841	217.7
[M+H-H2O]+	449.16251	201.2
[M+HCOO]-	511.16345	224.3
[M+CH3COO]-	525.17910	222.3
[M+Na-2H]-	487.13992	215.3
[M]+	466.16470	213.0
[M]-	466.16580	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.17253

216.9

[M+Na]+

489.15447

224.4

[M-H]-

465.15797

222.7

[M+NH4]+

484.19907

217.3

[M+K]+

505.12841

217.7

[M+H-H2O]+

449.16251

201.2

[M+HCOO]-

511.16345

224.3

[M+CH3COO]-

525.17910

222.3

[M+Na-2H]-

487.13992

215.3

[M]+

466.16470

213.0

[M]-

466.16580

213.0

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

Schembl2895560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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