CID 132157

S 9977

Structural Information

Molecular Formula
C20H33N7O3
SMILES
CCN(CC)C(=O)N1CCN(CC1)CCCC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C20H33N7O3/c1-6-26(7-2)20(30)27-13-11-25(12-14-27)10-8-9-15-21-17-16(22(15)3)18(28)24(5)19(29)23(17)4/h6-14H2,1-5H3
InChIKey
PKXWXHGLEXOSQK-UHFFFAOYSA-N
Compound name
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)propyl]piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

111
Patents

419.2645 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.27178 206.8
[M+Na]+ 442.25372 215.7
[M-H]- 418.25722 208.7
[M+NH4]+ 437.29832 212.9
[M+K]+ 458.22766 210.7
[M+H-H2O]+ 402.26176 195.5
[M+HCOO]- 464.26270 220.0
[M+CH3COO]- 478.27835 235.0
[M+Na-2H]- 440.23917 203.6
[M]+ 419.26395 212.2
[M]- 419.26505 212.2
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

patents stripe