PubChemLite - 3-pyridinecarboxylic acid, 1-((1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2h-isoindol-2-yl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (z)-2-butenedioate (1:1) (C26H29N5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(CN2C(=O)C3CC=CCC3C2=O)OC(=O)C4=CN=CC=C4)C5=CC=CC=N5

InChI

InChI=1S/C26H29N5O4/c32-24-21-7-1-2-8-22(21)25(33)31(24)18-20(35-26(34)19-6-5-10-27-16-19)17-29-12-14-30(15-13-29)23-9-3-4-11-28-23/h1-6,9-11,16,20-22H,7-8,12-15,17-18H2

InChIKey

BSYUPEDSFMXWMP-UHFFFAOYSA-N

Compound name

[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate

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]+	476.22923	214.6
[M+Na]+	498.21117	216.1
[M-H]-	474.21467	219.4
[M+NH4]+	493.25577	216.0
[M+K]+	514.18511	209.9
[M+H-H2O]+	458.21921	199.8
[M+HCOO]-	520.22015	221.2
[M+CH3COO]-	534.23580	218.4
[M+Na-2H]-	496.19662	210.0
[M]+	475.22140	209.2
[M]-	475.22250	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.22923

214.6

[M+Na]+

498.21117

216.1

[M-H]-

474.21467

219.4

[M+NH4]+

493.25577

216.0

[M+K]+

514.18511

209.9

[M+H-H2O]+

458.21921

199.8

[M+HCOO]-

520.22015

221.2

[M+CH3COO]-

534.23580

218.4

[M+Na-2H]-

496.19662

210.0

[M]+

475.22140

209.2

[M]-

475.22250

209.2

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

3-pyridinecarboxylic acid, 1-((1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2h-isoindol-2-yl)methyl)-2-(4-(2-pyridinyl)-1-piperazinyl)ethyl ester, (z)-2-butenedioate (1:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe