PubChemLite - 85639-01-6 (C34H33ClN2O3)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=CC(=C(C=C5O2)Cl)NC6=CC=CC=C6

InChI

InChI=1S/C34H33ClN2O3/c1-3-5-18-37(19-6-4-2)24-16-17-27-31(20-24)39-32-22-29(35)30(36-23-12-8-7-9-13-23)21-28(32)34(27)26-15-11-10-14-25(26)33(38)40-34/h7-17,20-22,36H,3-6,18-19H2,1-2H3

InChIKey

VCPPDRRBGAGHFT-UHFFFAOYSA-N

Compound name

2'-anilino-3'-chloro-6'-(dibutylamino)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]+	553.22524	240.6
[M+Na]+	575.20718	247.5
[M-H]-	551.21068	252.9
[M+NH4]+	570.25178	249.9
[M+K]+	591.18112	241.8
[M+H-H2O]+	535.21522	228.8
[M+HCOO]-	597.21616	252.1
[M+CH3COO]-	611.23181	247.4
[M+Na-2H]-	573.19263	241.3
[M]+	552.21741	247.6
[M]-	552.21851	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.22524

240.6

[M+Na]+

575.20718

247.5

[M-H]-

551.21068

252.9

[M+NH4]+

570.25178

249.9

[M+K]+

591.18112

241.8

[M+H-H2O]+

535.21522

228.8

[M+HCOO]-

597.21616

252.1

[M+CH3COO]-

611.23181

247.4

[M+Na-2H]-

573.19263

241.3

[M]+

552.21741

247.6

[M]-

552.21851

247.6

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

85639-01-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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