PubChemLite - 87563-89-1 (C36H45N3O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCN1C(=C(C2=CC=CC=C21)C3(C4=C(C=CC=N4)C(=O)O3)C5=C(C=C(C=C5)N(CC)CC)OCC)C

InChI

InChI=1S/C36H45N3O3/c1-6-10-11-12-13-16-24-39-26(5)33(28-18-14-15-20-31(28)39)36(34-29(35(40)42-36)19-17-23-37-34)30-22-21-27(38(7-2)8-3)25-32(30)41-9-4/h14-15,17-23,25H,6-13,16,24H2,1-5H3

InChIKey

NLCOOYIZLNQIQU-UHFFFAOYSA-N

Compound name

7-[4-(diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octylindol-3-yl)furo[3,4-b]pyridin-5-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]+	568.35335	249.0
[M+Na]+	590.33529	255.3
[M-H]-	566.33879	259.6
[M+NH4]+	585.37989	257.0
[M+K]+	606.30923	249.3
[M+H-H2O]+	550.34333	237.2
[M+HCOO]-	612.34427	266.1
[M+CH3COO]-	626.35992	263.6
[M+Na-2H]-	588.32074	243.8
[M]+	567.34552	259.9
[M]-	567.34662	259.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.35335

249.0

[M+Na]+

590.33529

255.3

[M-H]-

566.33879

259.6

[M+NH4]+

585.37989

257.0

[M+K]+

606.30923

249.3

[M+H-H2O]+

550.34333

237.2

[M+HCOO]-

612.34427

266.1

[M+CH3COO]-

626.35992

263.6

[M+Na-2H]-

588.32074

243.8

[M]+

567.34552

259.9

[M]-

567.34662

259.9

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

87563-89-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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