PubChemLite - Einecs 268-131-8 (C33H40N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCNC1=CC2=C(C=C1C)OC3=C(C24C5=CC=CC=C5C(=O)O4)C=CC(=C3)N(CC)CC

InChI

InChI=1S/C33H40N2O3/c1-5-8-9-10-11-14-19-34-29-22-28-30(20-23(29)4)37-31-21-24(35(6-2)7-3)17-18-27(31)33(28)26-16-13-12-15-25(26)32(36)38-33/h12-13,15-18,20-22,34H,5-11,14,19H2,1-4H3

InChIKey

QOCARFZBVIMWOU-UHFFFAOYSA-N

Compound name

6'-(diethylamino)-3'-methyl-2'-(octylamino)spiro[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]+	513.31118	234.2
[M+Na]+	535.29312	239.5
[M-H]-	511.29662	243.4
[M+NH4]+	530.33772	245.0
[M+K]+	551.26706	235.0
[M+H-H2O]+	495.30116	223.4
[M+HCOO]-	557.30210	249.3
[M+CH3COO]-	571.31775	241.1
[M+Na-2H]-	533.27857	234.4
[M]+	512.30335	240.9
[M]-	512.30445	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.31118

234.2

[M+Na]+

535.29312

239.5

[M-H]-

511.29662

243.4

[M+NH4]+

530.33772

245.0

[M+K]+

551.26706

235.0

[M+H-H2O]+

495.30116

223.4

[M+HCOO]-

557.30210

249.3

[M+CH3COO]-

571.31775

241.1

[M+Na-2H]-

533.27857

234.4

[M]+

512.30335

240.9

[M]-

512.30445

240.9

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

Einecs 268-131-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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