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 208.2
[M+Na]+ 509.21592 218.3
[M-H]- 485.21942 207.8
[M+NH4]+ 504.26052 211.6
[M+K]+ 525.18986 204.3
[M+H-H2O]+ 469.22396 188.8
[M+HCOO]- 531.22490 209.1
[M+CH3COO]- 545.24055 209.8
[M+Na-2H]- 507.20137 200.4
[M]+ 486.22615 198.5
[M]- 486.22725 198.5
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.