CID 475578

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

Structural Information

Molecular Formula
C16H27N3O4S
SMILES
CCCCCCCCN1C(=O)C=NN(C1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C16H27N3O4S/c1-2-3-4-5-6-7-8-18-14(22)10-17-19(16(18)23)15-9-12(21)13(11-20)24-15/h10,12-13,15,20-21H,2-9,11H2,1H3/t12-,13+,15+/m0/s1
InChIKey
AFYSUJPYJMJGNY-GZBFAFLISA-N
Compound name
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-4-octyl-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.17224 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.17952 183.7
[M+Na]+ 380.16146 191.1
[M-H]- 356.16496 183.8
[M+NH4]+ 375.20606 194.1
[M+K]+ 396.13540 185.4
[M+H-H2O]+ 340.16950 175.6
[M+HCOO]- 402.17044 194.4
[M+CH3COO]- 416.18609 208.3
[M+Na-2H]- 378.14691 179.1
[M]+ 357.17169 187.8
[M]- 357.17279 187.8
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.