CID 6448949

155272-04-1

Structural Information

Molecular Formula
C19H22N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)O)C
InChI
InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-14(27-4)13(24)11-12/h7-11,24H,5-6H2,1-4H3/b10-8+
InChIKey
NQIVNUMNTIZJFG-CSKARUKUSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

370.1641 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17138 190.0
[M+Na]+ 393.15332 203.5
[M-H]- 369.15682 193.3
[M+NH4]+ 388.19792 200.2
[M+K]+ 409.12726 196.8
[M+H-H2O]+ 353.16136 180.5
[M+HCOO]- 415.16230 208.6
[M+CH3COO]- 429.17795 218.2
[M+Na-2H]- 391.13877 190.1
[M]+ 370.16355 198.4
[M]- 370.16465 198.4
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