CID 145999942

5-(hydroxymethyl)-3-[5-(hydroxymethyl)-4-[(imino-$l^{5}-azanylidene)amino]tetrahydrofuran-2-yl]-1-prop-2-ynyl-3h-pyridine-2,6-dione

Structural Information

Molecular Formula
C14H17N4O5
SMILES
C#CCN1C(=O)C(C=C(C1=O)CO)C2CC(C(O2)CO)N=[N+]=N
InChI
InChI=1S/C14H17N4O5/c1-2-3-18-13(21)8(6-19)4-9(14(18)22)11-5-10(16-17-15)12(7-20)23-11/h1,4,9-12,15,19-20H,3,5-7H2/q+1
InChIKey
MCJGDUBHKJHDBQ-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-5-[5-(hydroxymethyl)-2,6-dioxo-1-prop-2-ynyl-3H-pyridin-3-yl]oxolan-3-yl]imino-iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1199 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12718 172.1
[M+Na]+ 344.10912 179.8
[M-H]- 320.11262 175.7
[M+NH4]+ 339.15372 182.5
[M+K]+ 360.08306 171.5
[M+H-H2O]+ 304.11716 160.5
[M+HCOO]- 366.11810 187.4
[M+CH3COO]- 380.13375 212.1
[M+Na-2H]- 342.09457 173.9
[M]+ 321.11935 164.1
[M]- 321.12045 164.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.