CID 3060118

Brn 5680860

Structural Information

Molecular Formula
C32H38N4O4
SMILES
C1CCCN(CCC1)CC#CCN2C(=O)C3=CC4=C(C=C3C2=O)C(=O)N(C4=O)CC#CCN5CCCCCCC5
InChI
InChI=1S/C32H38N4O4/c37-29-25-23-27-28(32(40)36(31(27)39)22-14-12-20-34-17-9-5-2-6-10-18-34)24-26(25)30(38)35(29)21-13-11-19-33-15-7-3-1-4-8-16-33/h23-24H,1-10,15-22H2
InChIKey
ARCGWACERUWCPT-UHFFFAOYSA-N
Compound name
2,6-bis[4-(azocan-1-yl)but-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

542.2893 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.29658 130.2
[M+Na]+ 565.27852 131.0
[M-H]- 541.28202 130.3
[M+NH4]+ 560.32312 130.3
[M+K]+ 581.25246 130.6
[M+H-H2O]+ 525.28656 128.9
[M+HCOO]- 587.28750 130.0
[M+CH3COO]- 601.30315 129.8
[M+Na-2H]- 563.26397 128.7
[M]+ 542.28875 129.7
[M]- 542.28985 129.7
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.