CID 44423940

Chembl226199

Structural Information

Molecular Formula
C15H18Cl2N4O3
SMILES
C1=CC(=C(C=C1C2=C(N=C(N=C2N)N)CC[C@H]([C@H](CO)O)O)Cl)Cl
InChI
InChI=1S/C15H18Cl2N4O3/c16-8-2-1-7(5-9(8)17)13-10(20-15(19)21-14(13)18)3-4-11(23)12(24)6-22/h1-2,5,11-12,22-24H,3-4,6H2,(H4,18,19,20,21)/t11-,12+/m1/s1
InChIKey
UYMUYQNLYAMIQD-NEPJUHHUSA-N
Compound name
(2S,3R)-5-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]pentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.0756 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08288 181.1
[M+Na]+ 395.06482 188.8
[M-H]- 371.06832 180.6
[M+NH4]+ 390.10942 189.5
[M+K]+ 411.03876 182.0
[M+H-H2O]+ 355.07286 174.4
[M+HCOO]- 417.07380 188.1
[M+CH3COO]- 431.08945 214.8
[M+Na-2H]- 393.05027 179.5
[M]+ 372.07505 181.4
[M]- 372.07615 181.4
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.