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

literature stripe

Patent stripe

patents stripe