CID 3079805

126480-57-7

Structural Information

Molecular Formula
C20H26N6O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC(=NCCC3=CC(=C(C=C3)OC)OC)N
InChI
InChI=1S/C20H26N6O4/c1-24-18-17(19(27)25(2)20(24)28)26(12-23-18)10-8-16(21)22-9-7-13-5-6-14(29-3)15(11-13)30-4/h5-6,11-12H,7-10H2,1-4H3,(H2,21,22)
InChIKey
LIFWASLXTZIWEB-UHFFFAOYSA-N
Compound name
N'-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.20154 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.20882 200.9
[M+Na]+ 437.19076 211.7
[M-H]- 413.19426 206.0
[M+NH4]+ 432.23536 209.4
[M+K]+ 453.16470 206.7
[M+H-H2O]+ 397.19880 189.9
[M+HCOO]- 459.19974 222.7
[M+CH3COO]- 473.21539 235.0
[M+Na-2H]- 435.17621 201.7
[M]+ 414.20099 209.9
[M]- 414.20209 209.9
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

No patent data available for this compound.