CID 451668

Decitabine

Structural Information

Molecular Formula
C8H12N4O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O
InChI
InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1
InChIKey
XAUDJQYHKZQPEU-KVQBGUIXSA-N
Compound name
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

5479
References

84190
Patents

228.08586 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09314 148.6
[M+Na]+ 251.07508 158.4
[M+NH4]+ 246.11968 153.0
[M+K]+ 267.04902 158.1
[M-H]- 227.07858 149.2
[M+Na-2H]- 249.06053 151.1
[M]+ 228.08531 149.6
[M]- 228.08641 149.6
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