PubChemLite - Schembl2891353 (C22H24FN5O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)C(=C2C(=O)N(CC(N2C1=O)CCN3C=CN=C3)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C22H24FN5O4/c1-14(2)27-21(31)19(29)18-20(30)26(11-15-3-5-16(23)6-4-15)12-17(28(18)22(27)32)7-9-25-10-8-24-13-25/h3-6,8,10,13-14,17,29H,7,9,11-12H2,1-2H3

InChIKey

FLQUDKSOSFLNPY-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-imidazol-1-ylethyl)-7-propan-2-yl-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]+	442.18852	208.6
[M+Na]+	464.17046	218.4
[M-H]-	440.17396	211.2
[M+NH4]+	459.21506	213.1
[M+K]+	480.14440	210.8
[M+H-H2O]+	424.17850	196.0
[M+HCOO]-	486.17944	219.5
[M+CH3COO]-	500.19509	231.2
[M+Na-2H]-	462.15591	204.7
[M]+	441.18069	210.0
[M]-	441.18179	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18852

208.6

[M+Na]+

464.17046

218.4

[M-H]-

440.17396

211.2

[M+NH4]+

459.21506

213.1

[M+K]+

480.14440

210.8

[M+H-H2O]+

424.17850

196.0

[M+HCOO]-

486.17944

219.5

[M+CH3COO]-

500.19509

231.2

[M+Na-2H]-

462.15591

204.7

[M]+

441.18069

210.0

[M]-

441.18179

210.0

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

Schembl2891353

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe