CID 475576

1-(2'-deoxy-4'-thio-.beta.-d-erythro-pentofuranosyl)-(3-n-butyl-6-azauracil)

Structural Information

Molecular Formula
C12H19N3O4S
SMILES
CCCCN1C(=O)C=NN(C1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C12H19N3O4S/c1-2-3-4-14-10(18)6-13-15(12(14)19)11-5-8(17)9(7-16)20-11/h6,8-9,11,16-17H,2-5,7H2,1H3/t8-,9+,11+/m0/s1
InChIKey
WMSBPQLJSCNOQH-IQJOONFLSA-N
Compound name
4-butyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.10962 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11690 167.1
[M+Na]+ 324.09884 176.4
[M-H]- 300.10234 168.0
[M+NH4]+ 319.14344 179.8
[M+K]+ 340.07278 171.5
[M+H-H2O]+ 284.10688 159.8
[M+HCOO]- 346.10782 179.2
[M+CH3COO]- 360.12347 196.5
[M+Na-2H]- 322.08429 164.4
[M]+ 301.10907 169.9
[M]- 301.11017 169.9
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.