PubChemLite - Schembl2531998 (C23H23FN4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)CC4=CC=CC=C4

InChI

InChI=1S/C23H23FN4O3/c24-18-8-6-16(7-9-18)14-25-22(30)20-21(29)23(31)28-13-12-27(11-10-19(28)26-20)15-17-4-2-1-3-5-17/h1-9,29H,10-15H2,(H,25,30)

InChIKey

YNVYFNQQDTZICX-UHFFFAOYSA-N

Compound name

8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-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]+	423.18268	202.1
[M+Na]+	445.16462	207.9
[M-H]-	421.16812	207.2
[M+NH4]+	440.20922	207.3
[M+K]+	461.13856	206.2
[M+H-H2O]+	405.17266	189.5
[M+HCOO]-	467.17360	215.5
[M+CH3COO]-	481.18925	208.7
[M+Na-2H]-	443.15007	203.6
[M]+	422.17485	196.9
[M]-	422.17595	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18268

202.1

[M+Na]+

445.16462

207.9

[M-H]-

421.16812

207.2

[M+NH4]+

440.20922

207.3

[M+K]+

461.13856

206.2

[M+H-H2O]+

405.17266

189.5

[M+HCOO]-

467.17360

215.5

[M+CH3COO]-

481.18925

208.7

[M+Na-2H]-

443.15007

203.6

[M]+

422.17485

196.9

[M]-

422.17595

196.9

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

Schembl2531998

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe