CID 44423938

Chembl387508

Structural Information

Molecular Formula
C15H19ClN4O3
SMILES
C1=CC(=CC=C1C2=C(N=C(N=C2N)N)CC[C@H]([C@H](CO)O)O)Cl
InChI
InChI=1S/C15H19ClN4O3/c16-9-3-1-8(2-4-9)13-10(19-15(18)20-14(13)17)5-6-11(22)12(23)7-21/h1-4,11-12,21-23H,5-7H2,(H4,17,18,19,20)/t11-,12+/m1/s1
InChIKey
IOPOSMCPRIZSKZ-NEPJUHHUSA-N
Compound name
(2S,3R)-5-[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]pentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.11456 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12184 177.1
[M+Na]+ 361.10378 183.7
[M-H]- 337.10728 176.8
[M+NH4]+ 356.14838 185.9
[M+K]+ 377.07772 177.6
[M+H-H2O]+ 321.11182 169.3
[M+HCOO]- 383.11276 188.9
[M+CH3COO]- 397.12841 209.3
[M+Na-2H]- 359.08923 176.7
[M]+ 338.11401 175.6
[M]- 338.11511 175.6
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.