CID 2807289

Oprea1_555258

Structural Information

Molecular Formula
C21H19N3O4
SMILES
C1C=CCC2C1C(=O)N(C2=O)C3=NC(=CC=C3)N4C(=O)C5CC=CCC5C4=O
InChI
InChI=1S/C21H19N3O4/c25-18-12-6-1-2-7-13(12)19(26)23(18)16-10-5-11-17(22-16)24-20(27)14-8-3-4-9-15(14)21(24)28/h1-5,10-15H,6-9H2
InChIKey
LKYSFJAHZIMQCE-UHFFFAOYSA-N
Compound name
2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

377.13754 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.144816 190.2
[M+Na]+ 400.126758 197.8
[M-H]- 376.130264 197.8
[M+NH4]+ 395.171363 203.0
[M+K]+ 416.100698 191.6
[M+H-H2O]+ 360.134800 180.5
[M+HCOO]- 422.135741 202.9
[M+CH3COO]- 436.151391 199.1
[M+Na-2H]- 398.112206 185.5
[M]+ 377.13699142 186.7
[M]- 377.13808858 186.7
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.