PubChemLite - Schembl2891360 (C22H27FN4O5)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)C(=C2C(=O)N(CC(N2C1=O)CCN(C)C(=O)C)CC3=CC=C(C=C3)F)O

InChI

InChI=1S/C22H27FN4O5/c1-13(2)26-21(31)19(29)18-20(30)25(11-15-5-7-16(23)8-6-15)12-17(27(18)22(26)32)9-10-24(4)14(3)28/h5-8,13,17,29H,9-12H2,1-4H3

InChIKey

ISIIUQIGRJZPSV-UHFFFAOYSA-N

Compound name

N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide

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]+	447.20381	206.0
[M+Na]+	469.18575	214.0
[M-H]-	445.18925	208.8
[M+NH4]+	464.23035	212.0
[M+K]+	485.15969	209.9
[M+H-H2O]+	429.19379	194.7
[M+HCOO]-	491.19473	218.7
[M+CH3COO]-	505.21038	240.1
[M+Na-2H]-	467.17120	202.5
[M]+	446.19598	209.1
[M]-	446.19708	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20381

206.0

[M+Na]+

469.18575

214.0

[M-H]-

445.18925

208.8

[M+NH4]+

464.23035

212.0

[M+K]+

485.15969

209.9

[M+H-H2O]+

429.19379

194.7

[M+HCOO]-

491.19473

218.7

[M+CH3COO]-

505.21038

240.1

[M+Na-2H]-

467.17120

202.5

[M]+

446.19598

209.1

[M]-

446.19708

209.1

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

Schembl2891360

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe