CID 1084944

105522-54-1

Structural Information

Molecular Formula
C18H17N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CO3)CC4=CC=CC=C4
InChI
InChI=1S/C18H17N5O3/c1-22-15-14(16(24)21-18(22)25)23(11-12-6-3-2-4-7-12)17(20-15)19-10-13-8-5-9-26-13/h2-9H,10-11H2,1H3,(H,19,20)(H,21,24,25)
InChIKey
CHUHCLSCYWSJEH-UHFFFAOYSA-N
Compound name
7-benzyl-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

351.13315 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.140426 180.2
[M+Na]+ 374.122368 191.7
[M-H]- 350.125874 187.3
[M+NH4]+ 369.166973 190.2
[M+K]+ 390.096308 185.9
[M+H-H2O]+ 334.130410 170.2
[M+HCOO]- 396.131351 201.2
[M+CH3COO]- 410.147001 191.3
[M+Na-2H]- 372.107816 183.2
[M]+ 351.13260142 184.8
[M]- 351.13369858 184.8
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.