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]+ 352.14043 180.2
[M+Na]+ 374.12237 191.7
[M-H]- 350.12587 187.3
[M+NH4]+ 369.16697 190.2
[M+K]+ 390.09631 185.9
[M+H-H2O]+ 334.13041 170.2
[M+HCOO]- 396.13135 201.2
[M+CH3COO]- 410.14700 191.3
[M+Na-2H]- 372.10782 183.2
[M]+ 351.13260 184.8
[M]- 351.13370 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.