CID 3054139

Brn 0595290

Structural Information

Molecular Formula
C21H27N5O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN(C)C(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C21H27N5O6/c1-23(19(27)13-10-14(30-4)17(32-6)15(11-13)31-5)8-7-9-26-12-22-18-16(26)20(28)25(3)21(29)24(18)2/h10-12H,7-9H2,1-6H3
InChIKey
FLNHPMROCIZAOA-UHFFFAOYSA-N
Compound name
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxy-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.19614 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.20342 205.0
[M+Na]+ 468.18536 216.1
[M-H]- 444.18886 210.9
[M+NH4]+ 463.22996 212.7
[M+K]+ 484.15930 213.4
[M+H-H2O]+ 428.19340 194.5
[M+HCOO]- 490.19434 225.2
[M+CH3COO]- 504.20999 239.7
[M+Na-2H]- 466.17081 204.3
[M]+ 445.19559 218.5
[M]- 445.19669 218.5
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.