PubChemLite - Schembl2900515 (C21H23FN4O4)

Structural Information

Molecular Formula

SMILES

C1CN2CCC1C(C2)N3C(=O)C(=C4C(=O)N(CCN4C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C21H23FN4O4/c22-15-3-1-13(2-4-15)11-24-9-10-25-17(19(24)28)18(27)20(29)26(21(25)30)16-12-23-7-5-14(16)6-8-23/h1-4,14,16,27H,5-12H2

InChIKey

FMQCOSIPFPBXDS-UHFFFAOYSA-N

Compound name

7-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-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]+	415.17760	196.5
[M+Na]+	437.15954	201.8
[M-H]-	413.16304	192.2
[M+NH4]+	432.20414	205.4
[M+K]+	453.13348	195.4
[M+H-H2O]+	397.16758	183.4
[M+HCOO]-	459.16852	196.5
[M+CH3COO]-	473.18417	200.9
[M+Na-2H]-	435.14499	201.0
[M]+	414.16977	195.4
[M]-	414.17087	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.17760

196.5

[M+Na]+

437.15954

201.8

[M-H]-

413.16304

192.2

[M+NH4]+

432.20414

205.4

[M+K]+

453.13348

195.4

[M+H-H2O]+

397.16758

183.4

[M+HCOO]-

459.16852

196.5

[M+CH3COO]-

473.18417

200.9

[M+Na-2H]-

435.14499

201.0

[M]+

414.16977

195.4

[M]-

414.17087

195.4

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

Schembl2900515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe