CID 209540

19977-18-5

Structural Information

Molecular Formula
C24H32N6O4
SMILES
CC(=O)OC(CN1CCN(CC1)CCC2=CC=CC=C2)CN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C24H32N6O4/c1-18(31)34-20(16-30-17-25-22-21(30)23(32)27(3)24(33)26(22)2)15-29-13-11-28(12-14-29)10-9-19-7-5-4-6-8-19/h4-8,17,20H,9-16H2,1-3H3
InChIKey
GAAJEMZXRGGKTC-UHFFFAOYSA-N
Compound name
[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.2485 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25578 216.1
[M+Na]+ 491.23772 223.2
[M-H]- 467.24122 219.1
[M+NH4]+ 486.28232 218.3
[M+K]+ 507.21166 216.7
[M+H-H2O]+ 451.24576 202.9
[M+HCOO]- 513.24670 226.5
[M+CH3COO]- 527.26235 236.7
[M+Na-2H]- 489.22317 212.8
[M]+ 468.24795 219.7
[M]- 468.24905 219.7
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.