CID 16750523

Chembl226147

Structural Information

Molecular Formula
C15H20N4O3
SMILES
C1=CC=C(C=C1)C2=C(N=C(N=C2N)N)CC[C@H]([C@H](CO)O)O
InChI
InChI=1S/C15H20N4O3/c16-14-13(9-4-2-1-3-5-9)10(18-15(17)19-14)6-7-11(21)12(22)8-20/h1-5,11-12,20-22H,6-8H2,(H4,16,17,18,19)/t11-,12+/m1/s1
InChIKey
KDYSRGMJDWTQRG-NEPJUHHUSA-N
Compound name
(2S,3R)-5-(2,6-diamino-5-phenylpyrimidin-4-yl)pentane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.15353 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.16081 171.7
[M+Na]+ 327.14275 176.7
[M-H]- 303.14625 171.2
[M+NH4]+ 322.18735 180.7
[M+K]+ 343.11669 172.1
[M+H-H2O]+ 287.15079 162.8
[M+HCOO]- 349.15173 188.0
[M+CH3COO]- 363.16738 204.4
[M+Na-2H]- 325.12820 172.5
[M]+ 304.15298 167.6
[M]- 304.15408 167.6
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.