60875-24-3 (C36H40N4O3)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C1=NC(=C2C(=N1)OC3=C(C24C5=CC=CC=C5C(=O)O4)C=CC(=C3)N(CC)CC)C6=CC=CC=C6

InChI

InChI=1S/C36H40N4O3/c1-5-9-22-40(23-10-6-2)35-37-32(25-16-12-11-13-17-25)31-33(38-35)42-30-24-26(39(7-3)8-4)20-21-29(30)36(31)28-19-15-14-18-27(28)34(41)43-36/h11-21,24H,5-10,22-23H2,1-4H3

InChIKey

OKUPYKFUFQBNGM-UHFFFAOYSA-N

Compound name

2'-(dibutylamino)-8'-(diethylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-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]+	577.317336	249.6
[M+Na]+	599.299278	254.3
[M-H]-	575.302784	260.2
[M+NH4]+	594.343883	254.4
[M+K]+	615.273218	250.2
[M+H-H2O]+	559.307320	234.7
[M+HCOO]-	621.308261	262.4
[M+CH3COO]-	635.323911	254.7
[M+Na-2H]-	597.284726	248.9
[M]+	576.30951142	256.0
[M]-	576.31060858	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.317336

249.6

[M+Na]+

599.299278

254.3

[M-H]-

575.302784

260.2

[M+NH4]+

594.343883

254.4

[M+K]+

615.273218

250.2

[M+H-H2O]+

559.307320

234.7

[M+HCOO]-

621.308261

262.4

[M+CH3COO]-

635.323911

254.7

[M+Na-2H]-

597.284726

248.9

[M]+

576.30951142

256.0

[M]-

576.31060858

256.0

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

60875-24-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe