CID 117254

4,7-methano-1h-isoindole-1,3(2h)-dione, 2,2'-(1,2-ethanediyl)bis[3a,4,7,7a-tetrahydro-

Structural Information

Molecular Formula
C20H20N2O4
SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)CCN4C(=O)C5C6CC(C5C4=O)C=C6
InChI
InChI=1S/C20H20N2O4/c23-17-13-9-1-2-10(7-9)14(13)18(24)21(17)5-6-22-19(25)15-11-3-4-12(8-11)16(15)20(22)26/h1-4,9-16H,5-8H2
InChIKey
UEULCXCLKPGFQR-UHFFFAOYSA-N
Compound name
4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

352.1423 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 186.4
[M+Na]+ 375.13152 194.9
[M-H]- 351.13502 194.0
[M+NH4]+ 370.17612 211.5
[M+K]+ 391.10546 191.3
[M+H-H2O]+ 335.13956 186.3
[M+HCOO]- 397.14050 201.8
[M+CH3COO]- 411.15615 197.2
[M+Na-2H]- 373.11697 176.4
[M]+ 352.14175 190.3
[M]- 352.14285 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe