PubChemLite - Einecs 274-209-2 (C34H38N2O5)

Structural Information

Molecular Formula

SMILES

CCN1C(=C(C2=CC=CC=C21)C3(C4=C(C=C(C=C4)C(=O)OCC)C(=O)O3)C5=C(C=C(C=C5)N(CC)CC)OCC)C

InChI

InChI=1S/C34H38N2O5/c1-7-35(8-2)24-17-19-28(30(21-24)39-10-4)34(31-22(6)36(9-3)29-15-13-12-14-25(29)31)27-18-16-23(32(37)40-11-5)20-26(27)33(38)41-34/h12-21H,7-11H2,1-6H3

InChIKey

PWEKGTKLJQSBOK-UHFFFAOYSA-N

Compound name

ethyl 1-[4-(diethylamino)-2-ethoxyphenyl]-1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-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]+	555.28538	241.1
[M+Na]+	577.26732	248.6
[M-H]-	553.27082	254.1
[M+NH4]+	572.31192	251.0
[M+K]+	593.24126	245.2
[M+H-H2O]+	537.27536	231.3
[M+HCOO]-	599.27630	259.6
[M+CH3COO]-	613.29195	260.9
[M+Na-2H]-	575.25277	236.2
[M]+	554.27755	252.9
[M]-	554.27865	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.28538

241.1

[M+Na]+

577.26732

248.6

[M-H]-

553.27082

254.1

[M+NH4]+

572.31192

251.0

[M+K]+

593.24126

245.2

[M+H-H2O]+

537.27536

231.3

[M+HCOO]-

599.27630

259.6

[M+CH3COO]-

613.29195

260.9

[M+Na-2H]-

575.25277

236.2

[M]+

554.27755

252.9

[M]-

554.27865

252.9

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

Einecs 274-209-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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