PubChemLite - Dtxsid10888836 (C31H38N4O3)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C1=C(C=C2C(=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(N=CN=C5O2)C)N(CC)CC

InChI

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

InChIKey

HSZRBJBFNYILRS-UHFFFAOYSA-N

Compound name

7'-(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.

Dtxsid10888836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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