CID 475577

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

Structural Information

Molecular Formula
C14H23N3O4S
SMILES
CCCCCCN1C(=O)C=NN(C1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C14H23N3O4S/c1-2-3-4-5-6-16-12(20)8-15-17(14(16)21)13-7-10(19)11(9-18)22-13/h8,10-11,13,18-19H,2-7,9H2,1H3/t10-,11+,13+/m0/s1
InChIKey
NKNRNKAANOKQNS-DMDPSCGWSA-N
Compound name
4-hexyl-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

329.14093 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.14821 175.4
[M+Na]+ 352.13015 183.8
[M-H]- 328.13365 176.0
[M+NH4]+ 347.17475 187.0
[M+K]+ 368.10409 178.5
[M+H-H2O]+ 312.13819 167.7
[M+HCOO]- 374.13913 186.9
[M+CH3COO]- 388.15478 202.4
[M+Na-2H]- 350.11560 171.8
[M]+ 329.14038 178.9
[M]- 329.14148 178.9
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.