PubChemLite - Spiro[1h-isoindole-1,9'-[9h]xanthen]-3(2h)-one, 3',6'-bis(diethylamino)-2-(4-nitrophenyl)- (C34H34N4O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)N3C6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C34H34N4O4/c1-5-35(6-2)25-17-19-29-31(21-25)42-32-22-26(36(7-3)8-4)18-20-30(32)34(29)28-12-10-9-11-27(28)33(39)37(34)23-13-15-24(16-14-23)38(40)41/h9-22H,5-8H2,1-4H3

InChIKey

XZXFZILEZWXEND-UHFFFAOYSA-N

Compound name

3',6'-bis(diethylamino)-2-(4-nitrophenyl)spiro[isoindole-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]+	563.26528	239.6
[M+Na]+	585.24722	242.4
[M-H]-	561.25072	251.1
[M+NH4]+	580.29182	246.4
[M+K]+	601.22116	234.6
[M+H-H2O]+	545.25526	230.1
[M+HCOO]-	607.25620	255.5
[M+CH3COO]-	621.27185	262.3
[M+Na-2H]-	583.23267	242.2
[M]+	562.25745	242.0
[M]-	562.25855	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.26528

239.6

[M+Na]+

585.24722

242.4

[M-H]-

561.25072

251.1

[M+NH4]+

580.29182

246.4

[M+K]+

601.22116

234.6

[M+H-H2O]+

545.25526

230.1

[M+HCOO]-

607.25620

255.5

[M+CH3COO]-

621.27185

262.3

[M+Na-2H]-

583.23267

242.2

[M]+

562.25745

242.0

[M]-

562.25855

242.0

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

Spiro[1h-isoindole-1,9'-[9h]xanthen]-3(2h)-one, 3',6'-bis(diethylamino)-2-(4-nitrophenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe