CID 135476775

Discadenine zwitterion

Structural Information

Molecular Formula
C14H20N6O2
SMILES
CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)O)N)C
InChI
InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10H,4-6,15H2,1-2H3,(H,17,18)(H,21,22)/t10-/m0/s1
InChIKey
VSABNZFZVFUZGA-JTQLQIEISA-N
Compound name
(2S)-2-amino-4-[6-(3-methylbut-2-enylimino)-7H-purin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

15
Patents

304.16476 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17204 172.0
[M+Na]+ 327.15398 179.1
[M-H]- 303.15748 170.2
[M+NH4]+ 322.19858 183.0
[M+K]+ 343.12792 174.4
[M+H-H2O]+ 287.16202 162.8
[M+HCOO]- 349.16296 189.7
[M+CH3COO]- 363.17861 207.1
[M+Na-2H]- 325.13943 174.1
[M]+ 304.16421 172.0
[M]- 304.16531 172.0
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