CID 3079807

126480-59-9

Structural Information

Molecular Formula
C21H28N6O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC(=NCCC3=CC(=C(C=C3)OC)OC)N
InChI
InChI=1S/C21H28N6O4/c1-25-19-18(20(28)26(2)21(25)29)27(13-24-19)11-5-6-17(22)23-10-9-14-7-8-15(30-3)16(12-14)31-4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,22,23)
InChIKey
XEXKRRQSCLKJCZ-UHFFFAOYSA-N
Compound name
N'-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.2172 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.22448 205.2
[M+Na]+ 451.20642 215.5
[M-H]- 427.20992 210.1
[M+NH4]+ 446.25102 213.1
[M+K]+ 467.18036 210.4
[M+H-H2O]+ 411.21446 194.0
[M+HCOO]- 473.21540 226.6
[M+CH3COO]- 487.23105 237.9
[M+Na-2H]- 449.19187 205.6
[M]+ 428.21665 214.5
[M]- 428.21775 214.5
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.