PubChemLite - Einecs 285-648-4 (C31H38N4O3)

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)C

InChI

InChI=1S/C31H38N4O3/c1-6-10-18-35(19-11-7-2)30-32-21(5)27-28(33-30)37-26-20-22(34(8-3)9-4)16-17-25(26)31(27)24-15-13-12-14-23(24)29(36)38-31/h12-17,20H,6-11,18-19H2,1-5H3

InChIKey

OMSKQMSAXYSLLE-UHFFFAOYSA-N

Compound name

2'-(dibutylamino)-8'-(diethylamino)-4'-methylspiro[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]+	515.30168	234.7
[M+Na]+	537.28362	240.8
[M-H]-	513.28712	243.0
[M+NH4]+	532.32822	243.2
[M+K]+	553.25756	237.6
[M+H-H2O]+	497.29166	222.2
[M+HCOO]-	559.29260	248.4
[M+CH3COO]-	573.30825	241.4
[M+Na-2H]-	535.26907	234.9
[M]+	514.29385	242.8
[M]-	514.29495	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.30168

234.7

[M+Na]+

537.28362

240.8

[M-H]-

513.28712

243.0

[M+NH4]+

532.32822

243.2

[M+K]+

553.25756

237.6

[M+H-H2O]+

497.29166

222.2

[M+HCOO]-

559.29260

248.4

[M+CH3COO]-

573.30825

241.4

[M+Na-2H]-

535.26907

234.9

[M]+

514.29385

242.8

[M]-

514.29495

242.8

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

Einecs 285-648-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe