PubChemLite - Tritoqualine (C26H32N2O8)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C(=C(C2=C1C(OC2=O)C3C4=C(C5=C(C=C4CCN3C)OCO5)OC)N)OCC)OCC

InChI

InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3

InChIKey

IRGJVQIJENCTQF-UHFFFAOYSA-N

Compound name

7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-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]+	501.22313	222.2
[M+Na]+	523.20507	229.6
[M-H]-	499.20857	232.1
[M+NH4]+	518.24967	230.3
[M+K]+	539.17901	230.0
[M+H-H2O]+	483.21311	215.6
[M+HCOO]-	545.21405	234.2
[M+CH3COO]-	559.22970	249.9
[M+Na-2H]-	521.19052	218.4
[M]+	500.21530	232.7
[M]-	500.21640	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.22313

222.2

[M+Na]+

523.20507

229.6

[M-H]-

499.20857

232.1

[M+NH4]+

518.24967

230.3

[M+K]+

539.17901

230.0

[M+H-H2O]+

483.21311

215.6

[M+HCOO]-

545.21405

234.2

[M+CH3COO]-

559.22970

249.9

[M+Na-2H]-

521.19052

218.4

[M]+

500.21530

232.7

[M]-

500.21640

232.7

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

Tritoqualine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe