CID 135439474

2'-deoxy-4'-c-ethynylinosine

Structural Information

Molecular Formula
C12H12N4O4
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C2N=CNC3=O)O)CO
InChI
InChI=1S/C12H12N4O4/c1-2-12(4-17)7(18)3-8(20-12)16-6-15-9-10(16)13-5-14-11(9)19/h1,5-8,17-18H,3-4H2,(H,13,14,19)/t7-,8+,12+/m0/s1
InChIKey
MUTAKMKPKAHXMQ-JOAULVNJSA-N
Compound name
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

18
Patents

276.08585 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.09313 156.5
[M+Na]+ 299.07507 169.1
[M-H]- 275.07857 154.1
[M+NH4]+ 294.11967 168.3
[M+K]+ 315.04901 162.8
[M+H-H2O]+ 259.08311 142.2
[M+HCOO]- 321.08405 166.1
[M+CH3COO]- 335.09970 165.5
[M+Na-2H]- 297.06052 158.1
[M]+ 276.08530 151.4
[M]- 276.08640 151.4
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