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 169.7
[M+Na]+ 329.13326 176.3
[M-H]- 305.13676 166.8
[M+NH4]+ 324.17786 179.8
[M+K]+ 345.10720 172.4
[M+H-H2O]+ 289.14130 160.8
[M+HCOO]- 351.14224 186.3
[M+CH3COO]- 365.15789 205.5
[M+Na-2H]- 327.11871 172.2
[M]+ 306.14349 169.8
[M]- 306.14459 169.8
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.