CID 482769

Schembl9390870

Structural Information

Molecular Formula
C11H15N5O2S2
SMILES
CSC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](S3)CO)O)N
InChI
InChI=1S/C11H15N5O2S2/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1
InChIKey
PVXQEQVQKCRAHL-RRKCRQDMSA-N
Compound name
(2R,3S,5R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

313.0667 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07398 164.5
[M+Na]+ 336.05592 176.4
[M-H]- 312.05942 165.7
[M+NH4]+ 331.10052 178.8
[M+K]+ 352.02986 170.2
[M+H-H2O]+ 296.06396 159.3
[M+HCOO]- 358.06490 172.8
[M+CH3COO]- 372.08055 175.0
[M+Na-2H]- 334.04137 162.1
[M]+ 313.06615 167.4
[M]- 313.06725 167.4
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