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

literature stripe

Patent stripe

patents stripe