CID 135665338

151539-46-7

Structural Information

Molecular Formula
C20H24N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)O)O)C
InChI
InChI=1S/C20H24N4O4/c1-4-10-23-18-17(19(27)24(11-5-2)20(23)28)22(3)16(21-18)9-7-13-6-8-14(25)15(26)12-13/h6-9,12,25-26H,4-5,10-11H2,1-3H3/b9-7+
InChIKey
BKNSCOIMILYNDF-VQHVLOKHSA-N
Compound name
8-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

384.17975 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.187026 195.1
[M+Na]+ 407.168968 207.7
[M-H]- 383.172474 196.9
[M+NH4]+ 402.213573 204.0
[M+K]+ 423.142908 200.0
[M+H-H2O]+ 367.177010 185.7
[M+HCOO]- 429.177951 211.8
[M+CH3COO]- 443.193601 218.9
[M+Na-2H]- 405.154416 194.2
[M]+ 384.17920142 202.0
[M]- 384.18029858 202.0
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