PubChemLite - Schembl4337661 (C31H26Cl2N2O5)

Structural Information

Molecular Formula

SMILES

C1CN2C(=CC(=O)C(=C2C(=O)N1CC3=CC(=C(C=C3)Cl)Cl)O)C(CC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C31H26Cl2N2O5/c32-24-12-11-22(16-25(24)33)18-34-13-14-35-26(17-27(36)29(37)28(35)30(34)38)23(15-20-7-3-1-4-8-20)31(39)40-19-21-9-5-2-6-10-21/h1-12,16-17,23,37H,13-15,18-19H2

InChIKey

FVWNIZZTDMHRHA-UHFFFAOYSA-N

Compound name

benzyl 2-[2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-6-yl]-3-phenylpropanoate

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]+	577.12918	232.9
[M+Na]+	599.11112	239.4
[M-H]-	575.11462	240.9
[M+NH4]+	594.15572	234.5
[M+K]+	615.08506	231.7
[M+H-H2O]+	559.11916	219.9
[M+HCOO]-	621.12010	236.0
[M+CH3COO]-	635.13575	237.8
[M+Na-2H]-	597.09657	229.8
[M]+	576.12135	237.7
[M]-	576.12245	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.12918

232.9

[M+Na]+

599.11112

239.4

[M-H]-

575.11462

240.9

[M+NH4]+

594.15572

234.5

[M+K]+

615.08506

231.7

[M+H-H2O]+

559.11916

219.9

[M+HCOO]-

621.12010

236.0

[M+CH3COO]-

635.13575

237.8

[M+Na-2H]-

597.09657

229.8

[M]+

576.12135

237.7

[M]-

576.12245

237.7

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

Schembl4337661

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe