CID 135493898

Nsc677995

Structural Information

Molecular Formula
C12H15N5O6
SMILES
C1=NC2=C(C(=O)N1)N=C(N2[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)CC(=O)N
InChI
InChI=1S/C12H15N5O6/c13-5(19)1-6-16-7-10(14-3-15-11(7)22)17(6)12-9(21)8(20)4(2-18)23-12/h3-4,8-9,12,18,20-21H,1-2H2,(H2,13,19)(H,14,15,22)/t4-,8-,9-,12-/m0/s1
InChIKey
YOZAEVKDSFPSJE-YLKWAZOMSA-N
Compound name
2-[9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.10223 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10951 170.8
[M+Na]+ 348.09145 180.0
[M-H]- 324.09495 170.6
[M+NH4]+ 343.13605 179.8
[M+K]+ 364.06539 176.7
[M+H-H2O]+ 308.09949 163.5
[M+HCOO]- 370.10043 184.2
[M+CH3COO]- 384.11608 201.8
[M+Na-2H]- 346.07690 169.8
[M]+ 325.10168 171.0
[M]- 325.10278 171.0
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.