PubChemLite - 3h-dibenz(f,ij)isoquinoline-1-carboxylic acid, 2,7-dihydro-3-methyl-6-((4-methylphenyl)amino)-2,7-dioxo-, ethyl ester (C27H22N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C(C=CC(=C42)N(C1=O)C)NC5=CC=C(C=C5)C

InChI

InChI=1S/C27H22N2O4/c1-4-33-27(32)24-21-17-7-5-6-8-18(17)25(30)22-19(28-16-11-9-15(2)10-12-16)13-14-20(23(21)22)29(3)26(24)31/h5-14,28H,4H2,1-3H3

InChIKey

HVNKGNJVFCTCJX-UHFFFAOYSA-N

Compound name

ethyl 14-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-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]+	439.16524	208.1
[M+Na]+	461.14718	217.0
[M-H]-	437.15068	215.6
[M+NH4]+	456.19178	218.8
[M+K]+	477.12112	211.1
[M+H-H2O]+	421.15522	196.3
[M+HCOO]-	483.15616	224.4
[M+CH3COO]-	497.17181	216.8
[M+Na-2H]-	459.13263	211.2
[M]+	438.15741	213.1
[M]-	438.15851	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16524

208.1

[M+Na]+

461.14718

217.0

[M-H]-

437.15068

215.6

[M+NH4]+

456.19178

218.8

[M+K]+

477.12112

211.1

[M+H-H2O]+

421.15522

196.3

[M+HCOO]-

483.15616

224.4

[M+CH3COO]-

497.17181

216.8

[M+Na-2H]-

459.13263

211.2

[M]+

438.15741

213.1

[M]-

438.15851

213.1

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

3h-dibenz(f,ij)isoquinoline-1-carboxylic acid, 2,7-dihydro-3-methyl-6-((4-methylphenyl)amino)-2,7-dioxo-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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