PubChemLite - 3-(2,6-dioxopiperidin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione (C23H23BN2O6)

Structural Information

Molecular Formula

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C4C(=CC=C3)C(=O)N(C(=O)C4=C2)C5CCC(=O)NC5=O

InChI

InChI=1S/C23H23BN2O6/c1-22(2)23(3,4)32-24(31-22)13-10-12-6-5-7-14-18(12)15(11-13)21(30)26(20(14)29)16-8-9-17(27)25-19(16)28/h5-7,10-11,16H,8-9H2,1-4H3,(H,25,27,28)

InChIKey

MFWUEUKCDBSMBB-UHFFFAOYSA-N

Compound name

2-(2,6-dioxopiperidin-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione

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]+	435.17220	200.5
[M+Na]+	457.15414	209.7
[M-H]-	433.15764	208.7
[M+NH4]+	452.19874	212.0
[M+K]+	473.12808	206.8
[M+H-H2O]+	417.16218	191.2
[M+HCOO]-	479.16312	208.2
[M+CH3COO]-	493.17877	209.2
[M+Na-2H]-	455.13959	199.6
[M]+	434.16437	201.2
[M]-	434.16547	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.17220

200.5

[M+Na]+

457.15414

209.7

[M-H]-

433.15764

208.7

[M+NH4]+

452.19874

212.0

[M+K]+

473.12808

206.8

[M+H-H2O]+

417.16218

191.2

[M+HCOO]-

479.16312

208.2

[M+CH3COO]-

493.17877

209.2

[M+Na-2H]-

455.13959

199.6

[M]+

434.16437

201.2

[M]-

434.16547

201.2

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

3-(2,6-dioxopiperidin-3-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe