CID 5280444

Lupinate

Structural Information

Molecular Formula
C13H18N6O3
SMILES
C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)C[C@@H](C(=O)O)N)/CO
InChI
InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1
InChIKey
LJJHXRRUVASJDX-WWQRDVDESA-N
Compound name
(2S)-2-amino-3-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

306.14404 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15132 168.7
[M+Na]+ 329.13326 176.0
[M+NH4]+ 324.17786 171.3
[M+K]+ 345.10720 176.0
[M-H]- 305.13676 165.8
[M+Na-2H]- 327.11871 169.8
[M]+ 306.14349 168.1
[M]- 306.14459 168.1
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.