PubChemLite - Schembl4330681 (C23H26ClN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(C)C)C(=O)NC1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl

InChI

InChI=1S/C23H26ClN3O4/c1-13(2)18(14(3)4)22(30)25-17-12-26-8-9-27(11-15-6-5-7-16(24)10-15)23(31)19(26)21(29)20(17)28/h5-10,12-14,18,29H,11H2,1-4H3,(H,25,30)

InChIKey

FFNCMPGMPYTVKI-UHFFFAOYSA-N

Compound name

N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-3-methyl-2-propan-2-ylbutanamide

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]+	444.16848	202.8
[M+Na]+	466.15042	210.6
[M-H]-	442.15392	206.9
[M+NH4]+	461.19502	210.5
[M+K]+	482.12436	205.0
[M+H-H2O]+	426.15846	193.9
[M+HCOO]-	488.15940	213.4
[M+CH3COO]-	502.17505	234.7
[M+Na-2H]-	464.13587	200.7
[M]+	443.16065	208.2
[M]-	443.16175	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.16848

202.8

[M+Na]+

466.15042

210.6

[M-H]-

442.15392

206.9

[M+NH4]+

461.19502

210.5

[M+K]+

482.12436

205.0

[M+H-H2O]+

426.15846

193.9

[M+HCOO]-

488.15940

213.4

[M+CH3COO]-

502.17505

234.7

[M+Na-2H]-

464.13587

200.7

[M]+

443.16065

208.2

[M]-

443.16175

208.2

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

Schembl4330681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe