PubChemLite - Spiro(isobenzofuran-1(3h),9'-(9h)xanthen)-3-one, 6'-(diethylamino)-3'-methyl-2'-((3-methylphenyl)amino)- (C32H30N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H30N2O3/c1-5-34(6-2)23-14-15-26-30(18-23)36-29-17-21(4)28(33-22-11-9-10-20(3)16-22)19-27(29)32(26)25-13-8-7-12-24(25)31(35)37-32/h7-19,33H,5-6H2,1-4H3

InChIKey

VOUWZSBIZAYQQY-UHFFFAOYSA-N

Compound name

6'-(diethylamino)-3'-methyl-2'-(3-methylanilino)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]+	491.23293	224.4
[M+Na]+	513.21487	232.3
[M-H]-	489.21837	237.9
[M+NH4]+	508.25947	235.7
[M+K]+	529.18881	228.2
[M+H-H2O]+	473.22291	212.7
[M+HCOO]-	535.22385	241.0
[M+CH3COO]-	549.23950	232.9
[M+Na-2H]-	511.20032	226.1
[M]+	490.22510	228.6
[M]-	490.22620	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.23293

224.4

[M+Na]+

513.21487

232.3

[M-H]-

489.21837

237.9

[M+NH4]+

508.25947

235.7

[M+K]+

529.18881

228.2

[M+H-H2O]+

473.22291

212.7

[M+HCOO]-

535.22385

241.0

[M+CH3COO]-

549.23950

232.9

[M+Na-2H]-

511.20032

226.1

[M]+

490.22510

228.6

[M]-

490.22620

228.6

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

Spiro(isobenzofuran-1(3h),9'-(9h)xanthen)-3-one, 6'-(diethylamino)-3'-methyl-2'-((3-methylphenyl)amino)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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