CID 44423949

Chembl226252

Structural Information

Molecular Formula
C13H14Cl2N4O3
SMILES
C1=CC(=C(C=C1C2=C(N=C(N=C2N)N)[C@@H]([C@@H](CO)O)O)Cl)Cl
InChI
InChI=1S/C13H14Cl2N4O3/c14-6-2-1-5(3-7(6)15)9-10(11(22)8(21)4-20)18-13(17)19-12(9)16/h1-3,8,11,20-22H,4H2,(H4,16,17,18,19)/t8-,11-/m1/s1
InChIKey
SNLSOHKDEZFXSA-LDYMZIIASA-N
Compound name
(1S,2R)-1-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]propane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.04428 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05156 172.5
[M+Na]+ 367.03350 181.2
[M-H]- 343.03700 172.4
[M+NH4]+ 362.07810 182.0
[M+K]+ 383.00744 174.7
[M+H-H2O]+ 327.04154 166.3
[M+HCOO]- 389.04248 180.2
[M+CH3COO]- 403.05813 209.0
[M+Na-2H]- 365.01895 171.9
[M]+ 344.04373 172.2
[M]- 344.04483 172.2
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.