CID 3060117

Brn 5677514

Structural Information

Molecular Formula
C30H34N4O4
SMILES
C1CCCN(CC1)CC#CCN2C(=O)C3=CC4=C(C=C3C2=O)C(=O)N(C4=O)CC#CCN5CCCCCC5
InChI
InChI=1S/C30H34N4O4/c35-27-23-21-25-26(30(38)34(29(25)37)20-12-10-18-32-15-7-3-4-8-16-32)22-24(23)28(36)33(27)19-11-9-17-31-13-5-1-2-6-14-31/h21-22H,1-8,13-20H2
InChIKey
INOQIRVUXKPPQH-UHFFFAOYSA-N
Compound name
2,6-bis[4-(azepan-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

514.258 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.26528 221.9
[M+Na]+ 537.24722 226.5
[M+NH4]+ 532.29182 220.1
[M+K]+ 553.22116 220.1
[M-H]- 513.25072 214.1
[M+Na-2H]- 535.23267 217.7
[M]+ 514.25745 219.4
[M]- 514.25855 219.4
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.