CID 3060116

Brn 5669813

Structural Information

Molecular Formula
C26H26N4O4
SMILES
C1CCN(C1)CC#CCN2C(=O)C3=CC4=C(C=C3C2=O)C(=O)N(C4=O)CC#CCN5CCCC5
InChI
InChI=1S/C26H26N4O4/c31-23-19-17-21-22(26(34)30(25(21)33)16-8-6-14-28-11-3-4-12-28)18-20(19)24(32)29(23)15-7-5-13-27-9-1-2-10-27/h17-18H,1-4,9-16H2
InChIKey
YRZMBHQQRUEKRQ-UHFFFAOYSA-N
Compound name
2,6-bis(4-pyrrolidin-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

458.1954 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.20268 203.0
[M+Na]+ 481.18462 214.5
[M-H]- 457.18812 204.0
[M+NH4]+ 476.22922 209.7
[M+K]+ 497.15856 201.7
[M+H-H2O]+ 441.19266 185.0
[M+HCOO]- 503.19360 207.5
[M+CH3COO]- 517.20925 206.1
[M+Na-2H]- 479.17007 193.4
[M]+ 458.19485 196.3
[M]- 458.19595 196.3
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.