PubChemLite - Einecs 272-407-3 (C27H22N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C(C=C(C(=C24)NC1=O)C)NC5=CC=C(C=C5)C

InChI

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

InChIKey

YNTVBEBKDUKDRV-UHFFFAOYSA-N

Compound name

ethyl 12-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	207.7
[M+Na]+	461.14718	216.3
[M-H]-	437.15068	214.0
[M+NH4]+	456.19178	217.8
[M+K]+	477.12112	209.7
[M+H-H2O]+	421.15522	196.5
[M+HCOO]-	483.15616	222.7
[M+CH3COO]-	497.17181	215.9
[M+Na-2H]-	459.13263	210.7
[M]+	438.15741	211.2
[M]-	438.15851	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16524

207.7

[M+Na]+

461.14718

216.3

[M-H]-

437.15068

214.0

[M+NH4]+

456.19178

217.8

[M+K]+

477.12112

209.7

[M+H-H2O]+

421.15522

196.5

[M+HCOO]-

483.15616

222.7

[M+CH3COO]-

497.17181

215.9

[M+Na-2H]-

459.13263

210.7

[M]+

438.15741

211.2

[M]-

438.15851

211.2

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

Einecs 272-407-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe