CID 506490

2'-deoxy-2'-(methyldithio)cytidine

Structural Information

Molecular Formula
C10H15N3O4S2
SMILES
CSS[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O
InChI
InChI=1S/C10H15N3O4S2/c1-18-19-8-7(15)5(4-14)17-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1
InChIKey
MADKCHBYCNOVES-ZOQUXTDFSA-N
Compound name
4-amino-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(methyldisulfanyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.05038 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05766 163.4
[M+Na]+ 328.03960 172.4
[M-H]- 304.04310 165.5
[M+NH4]+ 323.08420 175.7
[M+K]+ 344.01354 167.5
[M+H-H2O]+ 288.04764 157.3
[M+HCOO]- 350.04858 171.5
[M+CH3COO]- 364.06423 197.8
[M+Na-2H]- 326.02505 160.9
[M]+ 305.04983 165.3
[M]- 305.05093 165.3
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

No patent data available for this compound.