PubChemLite - Ec 410-890-6 (C33H32N2O3)

Structural Information

Molecular Formula

SMILES

CCN(CC(C)C)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C

InChI

InChI=1S/C33H32N2O3/c1-5-35(20-21(2)3)24-15-16-27-31(18-24)37-30-17-22(4)29(34-23-11-7-6-8-12-23)19-28(30)33(27)26-14-10-9-13-25(26)32(36)38-33/h6-19,21,34H,5,20H2,1-4H3

InChIKey

AGRLJMLWBXCPHN-UHFFFAOYSA-N

Compound name

2'-anilino-6'-[ethyl(2-methylpropyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

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]+	505.24858	227.9
[M+Na]+	527.23052	234.1
[M-H]-	503.23402	240.9
[M+NH4]+	522.27512	238.2
[M+K]+	543.20446	230.4
[M+H-H2O]+	487.23856	216.3
[M+HCOO]-	549.23950	243.2
[M+CH3COO]-	563.25515	235.6
[M+Na-2H]-	525.21597	228.8
[M]+	504.24075	231.4
[M]-	504.24185	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.24858

227.9

[M+Na]+

527.23052

234.1

[M-H]-

503.23402

240.9

[M+NH4]+

522.27512

238.2

[M+K]+

543.20446

230.4

[M+H-H2O]+

487.23856

216.3

[M+HCOO]-

549.23950

243.2

[M+CH3COO]-

563.25515

235.6

[M+Na-2H]-

525.21597

228.8

[M]+

504.24075

231.4

[M]-

504.24185

231.4

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

Ec 410-890-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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