CID 1081556

476482-05-0

Structural Information

Molecular Formula
C18H16ClN5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CO3)CC4=CC=CC=C4Cl
InChI
InChI=1S/C18H16ClN5O3/c1-23-15-14(16(25)22-18(23)26)24(10-11-5-2-3-7-13(11)19)17(21-15)20-9-12-6-4-8-27-12/h2-8H,9-10H2,1H3,(H,20,21)(H,22,25,26)
InChIKey
YGEQRNDWXFPOGJ-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

385.09418 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.10146 189.0
[M+Na]+ 408.08340 201.9
[M-H]- 384.08690 196.0
[M+NH4]+ 403.12800 198.7
[M+K]+ 424.05734 194.9
[M+H-H2O]+ 368.09144 179.1
[M+HCOO]- 430.09238 205.1
[M+CH3COO]- 444.10803 199.7
[M+Na-2H]- 406.06885 190.5
[M]+ 385.09363 196.0
[M]- 385.09473 196.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.