CID 3113065

Pentyl [8-bromo-7-(4-chlorobenzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-1-yl]acetate

Structural Information

Molecular Formula
C20H22BrClN4O4
SMILES
CCCCCOC(=O)CN1C(=O)C2=C(N=C(N2CC3=CC=C(C=C3)Cl)Br)N(C1=O)C
InChI
InChI=1S/C20H22BrClN4O4/c1-3-4-5-10-30-15(27)12-26-18(28)16-17(24(2)20(26)29)23-19(21)25(16)11-13-6-8-14(22)9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKey
HKPMIXICIHNPIR-UHFFFAOYSA-N
Compound name
pentyl 2-[8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

496.0513 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.05858 200.4
[M+Na]+ 519.04052 215.5
[M-H]- 495.04402 206.7
[M+NH4]+ 514.08512 211.0
[M+K]+ 535.01446 201.4
[M+H-H2O]+ 479.04856 197.3
[M+HCOO]- 541.04950 212.7
[M+CH3COO]- 555.06515 232.8
[M+Na-2H]- 517.02597 201.5
[M]+ 496.05075 229.5
[M]- 496.05185 229.5
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

patents stripe