CID 3054138

Brn 0595033

Structural Information

Molecular Formula
C20H25N5O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(C)C(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C20H25N5O6/c1-22(18(26)12-9-13(29-4)16(31-6)14(10-12)30-5)7-8-25-11-21-17-15(25)19(27)24(3)20(28)23(17)2/h9-11H,7-8H2,1-6H3
InChIKey
PKMGLIFAWUINDF-UHFFFAOYSA-N
Compound name
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4,5-trimethoxy-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.18048 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.18776 200.6
[M+Na]+ 454.16970 212.1
[M-H]- 430.17320 206.7
[M+NH4]+ 449.21430 208.8
[M+K]+ 470.14364 209.6
[M+H-H2O]+ 414.17774 190.2
[M+HCOO]- 476.17868 221.1
[M+CH3COO]- 490.19433 236.9
[M+Na-2H]- 452.15515 200.4
[M]+ 431.17993 213.8
[M]- 431.18103 213.8
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.