PubChemLite - Schembl4319084 (C25H22ClN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=CC=C1)C(=O)NC2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C25H22ClN3O4/c1-25(2,17-8-4-3-5-9-17)24(33)27-19-15-28-11-12-29(14-16-7-6-10-18(26)13-16)23(32)20(28)22(31)21(19)30/h3-13,15,31H,14H2,1-2H3,(H,27,33)

InChIKey

IWTUSJGXPNIQIS-UHFFFAOYSA-N

Compound name

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

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]+	464.13716	211.2
[M+Na]+	486.11910	220.2
[M-H]-	462.12260	218.4
[M+NH4]+	481.16370	217.4
[M+K]+	502.09304	212.9
[M+H-H2O]+	446.12714	200.2
[M+HCOO]-	508.12808	223.1
[M+CH3COO]-	522.14373	234.5
[M+Na-2H]-	484.10455	214.4
[M]+	463.12933	215.5
[M]-	463.13043	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.13716

211.2

[M+Na]+

486.11910

220.2

[M-H]-

462.12260

218.4

[M+NH4]+

481.16370

217.4

[M+K]+

502.09304

212.9

[M+H-H2O]+

446.12714

200.2

[M+HCOO]-

508.12808

223.1

[M+CH3COO]-

522.14373

234.5

[M+Na-2H]-

484.10455

214.4

[M]+

463.12933

215.5

[M]-

463.13043

215.5

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

Schembl4319084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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