PubChemLite - 2-[[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxo-pyrido[1,2-a]pyrazine-7-carbonyl]amino]ethyl 2,2-dimethylpropanoate (C23H24ClN3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H24ClN3O6/c1-23(2,3)22(32)33-10-7-25-20(30)16-13-26-8-9-27(12-14-5-4-6-15(24)11-14)21(31)17(26)19(29)18(16)28/h4-6,8-9,11,13,29H,7,10,12H2,1-3H3,(H,25,30)

InChIKey

IOLQVJNCQRNENQ-UHFFFAOYSA-N

Compound name

2-[[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carbonyl]amino]ethyl 2,2-dimethylpropanoate

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]+	474.14266	209.4
[M+Na]+	496.12460	217.8
[M-H]-	472.12810	213.8
[M+NH4]+	491.16920	215.8
[M+K]+	512.09854	212.9
[M+H-H2O]+	456.13264	200.3
[M+HCOO]-	518.13358	220.7
[M+CH3COO]-	532.14923	235.9
[M+Na-2H]-	494.11005	211.0
[M]+	473.13483	217.2
[M]-	473.13593	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.14266

209.4

[M+Na]+

496.12460

217.8

[M-H]-

472.12810

213.8

[M+NH4]+

491.16920

215.8

[M+K]+

512.09854

212.9

[M+H-H2O]+

456.13264

200.3

[M+HCOO]-

518.13358

220.7

[M+CH3COO]-

532.14923

235.9

[M+Na-2H]-

494.11005

211.0

[M]+

473.13483

217.2

[M]-

473.13593

217.2

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

2-[[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxo-pyrido[1,2-a]pyrazine-7-carbonyl]amino]ethyl 2,2-dimethylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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