CID 5280444

L-lupinic acid zwitterion

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

24
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

patents stripe