CID 44423951

Chembl388407

Structural Information

Molecular Formula
C13H15BrN4O3
SMILES
C1=CC(=CC=C1C2=C(N=C(N=C2N)N)[C@@H]([C@@H](CO)O)O)Br
InChI
InChI=1S/C13H15BrN4O3/c14-7-3-1-6(2-4-7)9-10(11(21)8(20)5-19)17-13(16)18-12(9)15/h1-4,8,11,19-21H,5H2,(H4,15,16,17,18)/t8-,11-/m1/s1
InChIKey
YOCZQZISLAENAY-LDYMZIIASA-N
Compound name
(1S,2R)-1-[2,6-diamino-5-(4-bromophenyl)pyrimidin-4-yl]propane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.03275 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04003 170.6
[M+Na]+ 377.02197 179.2
[M-H]- 353.02547 172.9
[M+NH4]+ 372.06657 181.5
[M+K]+ 392.99591 166.1
[M+H-H2O]+ 337.03001 167.3
[M+HCOO]- 399.03095 185.0
[M+CH3COO]- 413.04660 208.4
[M+Na-2H]- 375.00742 172.4
[M]+ 354.03220 184.5
[M]- 354.03330 184.5
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

No patent data available for this compound.