CID 494805

Nsc633059

Structural Information

Molecular Formula
C18H28FN3O7
SMILES
CCCCCCCC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)N)O)O
InChI
InChI=1S/C18H28FN3O7/c1-2-3-4-5-6-7-12(23)28-9-11-14(24)15(25)13(20)17(29-11)22-8-10(19)16(26)21-18(22)27/h8,11,13-15,17,24-25H,2-7,9,20H2,1H3,(H,21,26,27)/t11-,13-,14-,15+,17-/m1/s1
InChIKey
XQNOCHPTUCJHOX-NOSJPKONSA-N
Compound name
[(2R,3S,4S,5R,6R)-5-amino-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxan-2-yl]methyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.19113 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.19841 198.9
[M+Na]+ 440.18035 204.4
[M-H]- 416.18385 197.7
[M+NH4]+ 435.22495 202.9
[M+K]+ 456.15429 201.0
[M+H-H2O]+ 400.18839 188.6
[M+HCOO]- 462.18933 209.4
[M+CH3COO]- 476.20498 224.0
[M+Na-2H]- 438.16580 194.4
[M]+ 417.19058 198.5
[M]- 417.19168 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.