PubChemLite - 86422-59-5 (C34H33FN2O3)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC(=C5)NC6=CC=CC=C6F

InChI

InChI=1S/C34H33FN2O3/c1-3-5-19-37(20-6-4-2)24-16-17-27-32(22-24)39-31-18-15-23(36-30-14-10-9-13-29(30)35)21-28(31)34(27)26-12-8-7-11-25(26)33(38)40-34/h7-18,21-22,36H,3-6,19-20H2,1-2H3

InChIKey

IMRJJGQJPDZUTN-UHFFFAOYSA-N

Compound name

6'-(dibutylamino)-2'-(2-fluoroanilino)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]+	537.25478	235.9
[M+Na]+	559.23672	242.1
[M-H]-	535.24022	247.2
[M+NH4]+	554.28132	244.8
[M+K]+	575.21066	236.9
[M+H-H2O]+	519.24476	222.6
[M+HCOO]-	581.24570	250.7
[M+CH3COO]-	595.26135	242.5
[M+Na-2H]-	557.22217	236.6
[M]+	536.24695	239.2
[M]-	536.24805	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.25478

235.9

[M+Na]+

559.23672

242.1

[M-H]-

535.24022

247.2

[M+NH4]+

554.28132

244.8

[M+K]+

575.21066

236.9

[M+H-H2O]+

519.24476

222.6

[M+HCOO]-

581.24570

250.7

[M+CH3COO]-

595.26135

242.5

[M+Na-2H]-

557.22217

236.6

[M]+

536.24695

239.2

[M]-

536.24805

239.2

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

86422-59-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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