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

2
Patents

385.24777 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.255046 200.8
[M+Na]+ 408.236988 204.4
[M-H]- 384.240494 202.6
[M+NH4]+ 403.281593 207.4
[M+K]+ 424.210928 197.9
[M+H-H2O]+ 368.245030 187.5
[M+HCOO]- 430.245971 208.1
[M+CH3COO]- 444.261621 206.1
[M+Na-2H]- 406.222436 196.0
[M]+ 385.24722142 194.8
[M]- 385.24831858 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