PubChemLite - Schembl2205713 (C22H22FN5O3)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CN1CC3=CN=CC=C3)O)C(=O)NCC4=CC=C(C=C4)F)C

InChI

InChI=1S/C22H22FN5O3/c1-22(2)21-26-17(19(30)25-11-14-5-7-16(23)8-6-14)18(29)20(31)28(21)13-27(22)12-15-4-3-9-24-10-15/h3-10,29H,11-13H2,1-2H3,(H,25,30)

InChIKey

VOTPOFJUACTAQP-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8,8-dimethyl-4-oxo-7-(pyridin-3-ylmethyl)-6H-imidazo[1,5-a]pyrimidine-2-carboxamide

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]+	424.17793	201.2
[M+Na]+	446.15987	210.7
[M-H]-	422.16337	205.3
[M+NH4]+	441.20447	209.6
[M+K]+	462.13381	203.6
[M+H-H2O]+	406.16791	189.0
[M+HCOO]-	468.16885	216.1
[M+CH3COO]-	482.18450	209.3
[M+Na-2H]-	444.14532	202.2
[M]+	423.17010	202.0
[M]-	423.17120	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.17793

201.2

[M+Na]+

446.15987

210.7

[M-H]-

422.16337

205.3

[M+NH4]+

441.20447

209.6

[M+K]+

462.13381

203.6

[M+H-H2O]+

406.16791

189.0

[M+HCOO]-

468.16885

216.1

[M+CH3COO]-

482.18450

209.3

[M+Na-2H]-

444.14532

202.2

[M]+

423.17010

202.0

[M]-

423.17120

202.0

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

Schembl2205713

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe