CID 6448953

155272-09-6

Structural Information

Molecular Formula
C22H29N5O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=C3)OCCCCN)C
InChI
InChI=1S/C22H29N5O3/c1-4-26-20-19(21(28)27(5-2)22(26)29)25(3)18(24-20)13-10-16-8-11-17(12-9-16)30-15-7-6-14-23/h8-13H,4-7,14-15,23H2,1-3H3/b13-10+
InChIKey
RYAFOCGNXMGNMS-JLHYYAGUSA-N
Compound name
8-[(E)-2-[4-(4-aminobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

411.22705 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.23433 203.5
[M+Na]+ 434.21627 217.3
[M+NH4]+ 429.26087 207.1
[M+K]+ 450.19021 211.7
[M-H]- 410.21977 204.8
[M+Na-2H]- 432.20172 207.2
[M]+ 411.22650 205.6
[M]- 411.22760 205.6
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

patents stripe