CID 97235

7-deazanebularin

Structural Information

Molecular Formula
C11H13N3O4
SMILES
C1=CN(C2=NC=NC=C21)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-2-1-6-3-12-5-13-10(6)14/h1-3,5,7-9,11,15-17H,4H2/t7-,8-,9-,11-/m1/s1
InChIKey
AAVNIPCGOZFQJG-TURQNECASA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-pyrrolo[2,3-d]pyrimidin-7-yloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

251.0906 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09788 152.4
[M+Na]+ 274.07982 162.4
[M-H]- 250.08332 154.3
[M+NH4]+ 269.12442 167.1
[M+K]+ 290.05376 159.5
[M+H-H2O]+ 234.08786 145.6
[M+HCOO]- 296.08880 169.1
[M+CH3COO]- 310.10445 164.2
[M+Na-2H]- 272.06527 155.0
[M]+ 251.09005 153.5
[M]- 251.09115 153.5
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.