CID 511381

1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h,5h-1,3,5,7-tetraaza-azulene-4,8-dione

Structural Information

Molecular Formula
C11H12N4O6
SMILES
C1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O
InChI
InChI=1S/C11H12N4O6/c16-1-4-7(17)8(18)11(21-4)15-3-14-5-6(15)10(20)13-2-12-9(5)19/h2-4,7-8,11,16-18H,1H2,(H,12,13,19,20)/t4-,7-,8-,11-/m0/s1
InChIKey
ZTFBHCRCNMBNEN-DPZNGPABSA-N
Compound name
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.07568 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08296 163.7
[M+Na]+ 319.06490 173.4
[M-H]- 295.06840 165.6
[M+NH4]+ 314.10950 173.9
[M+K]+ 335.03884 174.2
[M+H-H2O]+ 279.07294 154.9
[M+HCOO]- 341.07388 177.7
[M+CH3COO]- 355.08953 173.7
[M+Na-2H]- 317.05035 163.8
[M]+ 296.07513 162.5
[M]- 296.07623 162.5
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.