PubChemLite - Einecs 274-202-4 (C32H34N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H34N2O5/c1-6-33(7-2)22-15-17-26(28(19-22)38-9-4)32(25-16-14-21(30(35)36)18-24(25)31(37)39-32)29-20(5)34(8-3)27-13-11-10-12-23(27)29/h10-19H,6-9H2,1-5H3,(H,35,36)

InChIKey

ZVCONXWQMXMVHR-UHFFFAOYSA-N

Compound name

1-[4-(diethylamino)-2-ethoxyphenyl]-1-(1-ethyl-2-methylindol-3-yl)-3-oxo-2-benzofuran-5-carboxylic acid

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]+	527.25405	231.7
[M+Na]+	549.23599	239.7
[M-H]-	525.23949	243.8
[M+NH4]+	544.28059	242.0
[M+K]+	565.20993	235.9
[M+H-H2O]+	509.24403	222.7
[M+HCOO]-	571.24497	249.5
[M+CH3COO]-	585.26062	254.0
[M+Na-2H]-	547.22144	227.6
[M]+	526.24622	241.4
[M]-	526.24732	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.25405

231.7

[M+Na]+

549.23599

239.7

[M-H]-

525.23949

243.8

[M+NH4]+

544.28059

242.0

[M+K]+

565.20993

235.9

[M+H-H2O]+

509.24403

222.7

[M+HCOO]-

571.24497

249.5

[M+CH3COO]-

585.26062

254.0

[M+Na-2H]-

547.22144

227.6

[M]+

526.24622

241.4

[M]-

526.24732

241.4

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

Einecs 274-202-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe