CID 44423950

Chembl226312

Structural Information

Molecular Formula
C13H15ClN4O3
SMILES
C1=CC(=CC=C1C2=C(N=C(N=C2N)N)[C@@H]([C@@H](CO)O)O)Cl
InChI
InChI=1S/C13H15ClN4O3/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
ZKJHTTIOFWOKOG-LDYMZIIASA-N
Compound name
(1S,2R)-1-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]propane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.08328 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09056 168.4
[M+Na]+ 333.07250 176.0
[M-H]- 309.07600 168.5
[M+NH4]+ 328.11710 178.4
[M+K]+ 349.04644 170.3
[M+H-H2O]+ 293.08054 161.1
[M+HCOO]- 355.08148 181.0
[M+CH3COO]- 369.09713 203.5
[M+Na-2H]- 331.05795 169.1
[M]+ 310.08273 166.3
[M]- 310.08383 166.3
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.