PubChemLite - Schembl14129823 (C28H27ClN2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CC2=CN(C(=O)C3=C(C(=O)C(=CN23)C4=CC=CC=C4)O)CC5=CC(=CC=C5)Cl

InChI

InChI=1S/C28H27ClN2O3/c29-22-13-7-10-20(14-22)16-30-17-23(15-19-8-3-1-4-9-19)31-18-24(21-11-5-2-6-12-21)26(32)27(33)25(31)28(30)34/h2,5-7,10-14,17-19,33H,1,3-4,8-9,15-16H2

InChIKey

IVWJPKDYXBUSLS-UHFFFAOYSA-N

Compound name

2-[(3-chlorophenyl)methyl]-4-(cyclohexylmethyl)-9-hydroxy-7-phenylpyrido[1,2-a]pyrazine-1,8-dione

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]+	475.17830	217.7
[M+Na]+	497.16024	225.2
[M-H]-	473.16374	226.2
[M+NH4]+	492.20484	223.1
[M+K]+	513.13418	215.8
[M+H-H2O]+	457.16828	204.2
[M+HCOO]-	519.16922	226.5
[M+CH3COO]-	533.18487	224.2
[M+Na-2H]-	495.14569	216.6
[M]+	474.17047	217.2
[M]-	474.17157	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.17830

217.7

[M+Na]+

497.16024

225.2

[M-H]-

473.16374

226.2

[M+NH4]+

492.20484

223.1

[M+K]+

513.13418

215.8

[M+H-H2O]+

457.16828

204.2

[M+HCOO]-

519.16922

226.5

[M+CH3COO]-

533.18487

224.2

[M+Na-2H]-

495.14569

216.6

[M]+

474.17047

217.2

[M]-

474.17157

217.2

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

Schembl14129823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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