CID 100718

8iu5ee8zma

Structural Information

Molecular Formula
C28H30N4O4
SMILES
C1CCN(CC1)CC#CCN2C(=O)C3=CC4=C(C=C3C2=O)C(=O)N(C4=O)CC#CCN5CCCCC5
InChI
InChI=1S/C28H30N4O4/c33-25-21-19-23-24(28(36)32(27(23)35)18-10-8-16-30-13-5-2-6-14-30)20-22(21)26(34)31(25)17-9-7-15-29-11-3-1-4-12-29/h19-20H,1-6,11-18H2
InChIKey
OTOKHVNJWQHYIV-UHFFFAOYSA-N
Compound name
2,6-bis(4-piperidin-1-ylbut-2-ynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.2267 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.23398 225.4
[M+Na]+ 509.21592 234.3
[M+NH4]+ 504.26052 223.5
[M+K]+ 525.18986 224.3
[M-H]- 485.21942 214.6
[M+Na-2H]- 507.20137 220.7
[M]+ 486.22615 222.3
[M]- 486.22725 222.3
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.