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

9
Patents

410.1954 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.202676 205.0
[M+Na]+ 433.184618 216.5
[M-H]- 409.188124 210.2
[M+NH4]+ 428.229223 211.9
[M+K]+ 449.158558 211.3
[M+H-H2O]+ 393.192660 193.9
[M+HCOO]- 455.193601 218.8
[M+CH3COO]- 469.209251 214.1
[M+Na-2H]- 431.170066 205.4
[M]+ 410.19485142 212.6
[M]- 410.19594858 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