3-quinolinecarboxylic acid, 7-[6-(benzoylmethylamino)-5-methyl-3-pyridinyl]-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-, ethyl ester (C30H29N3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CN(C2=C(C1=O)C=CC(=C2C)C3=CN=C(C(=C3)C)N(C)C(=O)C4=CC=CC=C4)C5CC5

InChI

InChI=1S/C30H29N3O4/c1-5-37-30(36)25-17-33(22-11-12-22)26-19(3)23(13-14-24(26)27(25)34)21-15-18(2)28(31-16-21)32(4)29(35)20-9-7-6-8-10-20/h6-10,13-17,22H,5,11-12H2,1-4H3

InChIKey

CMAZMSAFNFXQGQ-UHFFFAOYSA-N

Compound name

ethyl 7-[6-[benzoyl(methyl)amino]-5-methyl-3-pyridinyl]-1-cyclopropyl-8-methyl-4-oxoquinoline-3-carboxylate

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]+	496.223096	224.7
[M+Na]+	518.205038	232.9
[M-H]-	494.208544	236.7
[M+NH4]+	513.249643	225.4
[M+K]+	534.178978	226.7
[M+H-H2O]+	478.213080	212.6
[M+HCOO]-	540.214021	242.6
[M+CH3COO]-	554.229671	250.3
[M+Na-2H]-	516.190486	222.6
[M]+	495.21527142	231.7
[M]-	495.21636858	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.223096

224.7

[M+Na]+

518.205038

232.9

[M-H]-

494.208544

236.7

[M+NH4]+

513.249643

225.4

[M+K]+

534.178978

226.7

[M+H-H2O]+

478.213080

212.6

[M+HCOO]-

540.214021

242.6

[M+CH3COO]-

554.229671

250.3

[M+Na-2H]-

516.190486

222.6

[M]+

495.21527142

231.7

[M]-

495.21636858

231.7

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

3-quinolinecarboxylic acid, 7-[6-(benzoylmethylamino)-5-methyl-3-pyridinyl]-1-cyclopropyl-1,4-dihydro-8-methyl-4-oxo-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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