PubChemLite - Schembl2900962 (C25H25FN4O4)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2=CC=C(C=C2)N3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C25H25FN4O4/c26-18-6-4-17(5-7-18)16-28-14-15-29-21(23(28)32)22(31)24(33)30(25(29)34)20-10-8-19(9-11-20)27-12-2-1-3-13-27/h4-11,31H,1-3,12-16H2

InChIKey

ZXTGYLGFRABFOH-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(4-piperidin-1-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]+	465.19325	217.3
[M+Na]+	487.17519	224.3
[M-H]-	463.17869	222.2
[M+NH4]+	482.21979	219.1
[M+K]+	503.14913	215.7
[M+H-H2O]+	447.18323	201.6
[M+HCOO]-	509.18417	225.1
[M+CH3COO]-	523.19982	222.3
[M+Na-2H]-	485.16064	215.0
[M]+	464.18542	211.7
[M]-	464.18652	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.19325

217.3

[M+Na]+

487.17519

224.3

[M-H]-

463.17869

222.2

[M+NH4]+

482.21979

219.1

[M+K]+

503.14913

215.7

[M+H-H2O]+

447.18323

201.6

[M+HCOO]-

509.18417

225.1

[M+CH3COO]-

523.19982

222.3

[M+Na-2H]-

485.16064

215.0

[M]+

464.18542

211.7

[M]-

464.18652

211.7

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

Schembl2900962

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe