CID 1397006

476481-01-3

Structural Information

Molecular Formula
C19H23BrN6O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CCO)CC4=CC(=CC=C4)Br
InChI
InChI=1S/C19H23BrN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-3-2-4-14(20)11-13)18(21-16)25-7-5-24(6-8-25)9-10-27/h2-4,11,27H,5-10,12H2,1H3,(H,22,28,29)
InChIKey
RFHGLKRZXZGSHI-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1015 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.10878 199.4
[M+Na]+ 485.09072 211.4
[M-H]- 461.09422 203.4
[M+NH4]+ 480.13532 205.8
[M+K]+ 501.06466 196.7
[M+H-H2O]+ 445.09876 195.3
[M+HCOO]- 507.09970 208.8
[M+CH3COO]- 521.11535 208.2
[M+Na-2H]- 483.07617 200.2
[M]+ 462.10095 217.5
[M]- 462.10205 217.5
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.