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 204.3
[M+Na]+ 434.21627 215.3
[M-H]- 410.21977 207.5
[M+NH4]+ 429.26087 212.7
[M+K]+ 450.19021 207.7
[M+H-H2O]+ 394.22431 193.4
[M+HCOO]- 456.22525 223.7
[M+CH3COO]- 470.24090 230.2
[M+Na-2H]- 432.20172 203.6
[M]+ 411.22650 212.0
[M]- 411.22760 212.0
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