CID 499991

Pc 254

Structural Information

Molecular Formula
C14H16N8O6S
SMILES
CN1C=NC(=C1SC2=NC(=NC3=C2N=CN3[C@@H]4[C@H]([C@H]([C@@H](O4)CO)O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C14H16N8O6S/c1-20-3-17-10(22(26)27)13(20)29-11-6-9(18-14(15)19-11)21(4-16-6)12-8(25)7(24)5(2-23)28-12/h3-5,7-8,12,23-25H,2H2,1H3,(H2,15,18,19)/t5-,7-,8-,12-/m0/s1
InChIKey
WJPLSTABBCGIQS-GVTXSBRZSA-N
Compound name
(2S,3S,4R,5S)-2-[2-amino-6-(3-methyl-5-nitroimidazol-4-yl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.09134 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09862 189.5
[M+Na]+ 447.08056 198.0
[M-H]- 423.08406 193.6
[M+NH4]+ 442.12516 194.4
[M+K]+ 463.05450 190.3
[M+H-H2O]+ 407.08860 187.3
[M+HCOO]- 469.08954 200.2
[M+CH3COO]- 483.10519 214.9
[M+Na-2H]- 445.06601 189.5
[M]+ 424.09079 191.3
[M]- 424.09189 191.3
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.