CID 3071668

138274-18-7

Structural Information

Molecular Formula
C21H31N5O2
SMILES
CC1CCC2C(C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NC=CC=N4
InChI
InChI=1S/C21H31N5O2/c1-16-5-6-17-18(15-16)20(28)26(19(17)27)10-3-2-9-24-11-13-25(14-12-24)21-22-7-4-8-23-21/h4,7-8,16-18H,2-3,5-6,9-15H2,1H3
InChIKey
IVCOBUYLHCUCAN-UHFFFAOYSA-N
Compound name
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

385.24777 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.25505 200.8
[M+Na]+ 408.23699 204.4
[M-H]- 384.24049 202.6
[M+NH4]+ 403.28159 207.4
[M+K]+ 424.21093 197.9
[M+H-H2O]+ 368.24503 187.5
[M+HCOO]- 430.24597 208.1
[M+CH3COO]- 444.26162 206.1
[M+Na-2H]- 406.22244 196.0
[M]+ 385.24722 194.8
[M]- 385.24832 194.8
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

patents stripe