CID 3069577

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

Molecular Formula
C26H29N5O4
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.22195 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.22923 214.1
[M+Na]+ 498.21117 225.5
[M+NH4]+ 493.25577 218.0
[M+K]+ 514.18511 221.3
[M-H]- 474.21467 217.6
[M+Na-2H]- 496.19662 219.3
[M]+ 475.22140 216.3
[M]- 475.22250 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.