CID 6448809

151539-60-5

Structural Information

Molecular Formula
C22H26N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC4=C(C=C3)OCCO4)C
InChI
InChI=1S/C22H26N4O4/c1-4-10-25-20-19(21(27)26(11-5-2)22(25)28)24(3)18(23-20)9-7-15-6-8-16-17(14-15)30-13-12-29-16/h6-9,14H,4-5,10-13H2,1-3H3/b9-7+
InChIKey
KLSBYYIOKGIPEL-VQHVLOKHSA-N
Compound name
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

410.1954 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20268 205.0
[M+Na]+ 433.18462 216.5
[M-H]- 409.18812 210.2
[M+NH4]+ 428.22922 211.9
[M+K]+ 449.15856 211.3
[M+H-H2O]+ 393.19266 193.9
[M+HCOO]- 455.19360 218.8
[M+CH3COO]- 469.20925 214.1
[M+Na-2H]- 431.17007 205.4
[M]+ 410.19485 212.6
[M]- 410.19595 212.6
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