CID 3073721

151722-78-0

Structural Information

Molecular Formula
C24H34N6O2
SMILES
CCCCN1C(=C2C(=C1C)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NC=CC=N4)C
InChI
InChI=1S/C24H34N6O2/c1-4-5-12-29-18(2)20-21(19(29)3)23(32)30(22(20)31)13-7-6-11-27-14-16-28(17-15-27)24-25-9-8-10-26-24/h8-10H,4-7,11-17H2,1-3H3
InChIKey
JHUMIOLKQACMOG-UHFFFAOYSA-N
Compound name
2-butyl-1,3-dimethyl-5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyrrole-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.27432 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.28160 215.1
[M+Na]+ 461.26354 221.9
[M-H]- 437.26704 217.7
[M+NH4]+ 456.30814 221.1
[M+K]+ 477.23748 214.6
[M+H-H2O]+ 421.27158 202.6
[M+HCOO]- 483.27252 225.3
[M+CH3COO]- 497.28817 233.5
[M+Na-2H]- 459.24899 207.2
[M]+ 438.27377 216.6
[M]- 438.27487 216.6
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.