CID 3060119

Brn 5677372

Structural Information

Molecular Formula
C30H34N4O4
SMILES
CC1CCCCN1CC#CCN2C(=O)C3=CC4=C(C=C3C2=O)C(=O)N(C4=O)CC#CCN5CCCCC5C
InChI
InChI=1S/C30H34N4O4/c1-21-11-3-5-13-31(21)15-7-9-17-33-27(35)23-19-25-26(20-24(23)28(33)36)30(38)34(29(25)37)18-10-8-16-32-14-6-4-12-22(32)2/h19-22H,3-6,11-18H2,1-2H3
InChIKey
ROYHMIFTQKBYDV-UHFFFAOYSA-N
Compound name
2,6-bis[4-(2-methylpiperidin-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

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.26528 214.0
[M+Na]+ 537.24722 224.4
[M-H]- 513.25072 213.9
[M+NH4]+ 532.29182 217.0
[M+K]+ 553.22116 210.6
[M+H-H2O]+ 497.25526 194.9
[M+HCOO]- 559.25620 214.4
[M+CH3COO]- 573.27185 215.4
[M+Na-2H]- 535.23267 204.8
[M]+ 514.25745 205.2
[M]- 514.25855 205.2
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.