PubChemLite - Einecs 268-756-6 (C35H30N2O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC6=C5C=CC=C6NCC7=CC=CC=C7

InChI

InChI=1S/C35H30N2O3/c1-3-37(4-2)24-17-19-29-32(21-24)39-31-20-18-25-26(14-10-16-30(25)36-22-23-11-6-5-7-12-23)33(31)35(29)28-15-9-8-13-27(28)34(38)40-35/h5-21,36H,3-4,22H2,1-2H3

InChIKey

PVZPAVABUGTGQO-UHFFFAOYSA-N

Compound name

4'-(benzylamino)-9'-(diethylamino)spiro[2-benzofuran-3,12'-benzo[a]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]+	527.23293	228.8
[M+Na]+	549.21487	235.3
[M-H]-	525.21837	242.1
[M+NH4]+	544.25947	238.5
[M+K]+	565.18881	230.5
[M+H-H2O]+	509.22291	215.3
[M+HCOO]-	571.22385	243.6
[M+CH3COO]-	585.23950	235.9
[M+Na-2H]-	547.20032	231.8
[M]+	526.22510	231.6
[M]-	526.22620	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.23293

228.8

[M+Na]+

549.21487

235.3

[M-H]-

525.21837

242.1

[M+NH4]+

544.25947

238.5

[M+K]+

565.18881

230.5

[M+H-H2O]+

509.22291

215.3

[M+HCOO]-

571.22385

243.6

[M+CH3COO]-

585.23950

235.9

[M+Na-2H]-

547.20032

231.8

[M]+

526.22510

231.6

[M]-

526.22620

231.6

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

Einecs 268-756-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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