PubChemLite - Schembl4319973 (C27H22ClN3O4)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C(C(=O)C(=CN21)C(=O)NCC3=CC=CC4=CC=CC=C43)O)CC5=CC(=CC=C5)Cl

InChI

InChI=1S/C27H22ClN3O4/c28-20-9-3-5-17(13-20)15-31-12-11-30-16-22(24(32)25(33)23(30)27(31)35)26(34)29-14-19-8-4-7-18-6-1-2-10-21(18)19/h1-10,13,16,33H,11-12,14-15H2,(H,29,34)

InChIKey

CZETTYSFYKOYJA-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-9-hydroxy-N-(naphthalen-1-ylmethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-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]+	488.13716	215.9
[M+Na]+	510.11910	223.7
[M-H]-	486.12260	222.9
[M+NH4]+	505.16370	221.7
[M+K]+	526.09304	215.6
[M+H-H2O]+	470.12714	203.7
[M+HCOO]-	532.12808	225.4
[M+CH3COO]-	546.14373	222.6
[M+Na-2H]-	508.10455	217.5
[M]+	487.12933	217.7
[M]-	487.13043	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.13716

215.9

[M+Na]+

510.11910

223.7

[M-H]-

486.12260

222.9

[M+NH4]+

505.16370

221.7

[M+K]+

526.09304

215.6

[M+H-H2O]+

470.12714

203.7

[M+HCOO]-

532.12808

225.4

[M+CH3COO]-

546.14373

222.6

[M+Na-2H]-

508.10455

217.5

[M]+

487.12933

217.7

[M]-

487.13043

217.7

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

Schembl4319973

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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