PubChemLite - Nsc10215 (C32H31NO11)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3)C6C7=C(C(=C(C=C7)OC)OC)C(=O)O6

InChI

InChI=1S/C32H31NO11/c1-33-12-11-14-19(23(33)25-16-8-10-18(37-3)27(39-5)22(16)32(35)44-25)28(40-6)30-29(41-13-42-30)20(14)24-15-7-9-17(36-2)26(38-4)21(15)31(34)43-24/h7-10,23-25H,11-13H2,1-6H3

InChIKey

LCYJXMQFUYGVER-UHFFFAOYSA-N

Compound name

3-[9-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-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]+	606.19698	237.9
[M+Na]+	628.17892	245.7
[M-H]-	604.18242	253.7
[M+NH4]+	623.22352	242.9
[M+K]+	644.15286	248.8
[M+H-H2O]+	588.18696	233.9
[M+HCOO]-	650.18790	246.8
[M+CH3COO]-	664.20355	246.0
[M+Na-2H]-	626.16437	230.9
[M]+	605.18915	252.2
[M]-	605.19025	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.19698

237.9

[M+Na]+

628.17892

245.7

[M-H]-

604.18242

253.7

[M+NH4]+

623.22352

242.9

[M+K]+

644.15286

248.8

[M+H-H2O]+

588.18696

233.9

[M+HCOO]-

650.18790

246.8

[M+CH3COO]-

664.20355

246.0

[M+Na-2H]-

626.16437

230.9

[M]+

605.18915

252.2

[M]-

605.19025

252.2

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

Nsc10215

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe