CID 3011326

[(2r,3s,5r)-3-fluoro-5-(5-methyl-4-oxo-2-thioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 12-bromododecanoate

Structural Information

Molecular Formula
C22H34BrFN2O4S
SMILES
CC1=CN(C(=S)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCBr)F
InChI
InChI=1S/C22H34BrFN2O4S/c1-16-14-26(22(31)25-21(16)28)19-13-17(24)18(30-19)15-29-20(27)11-9-7-5-3-2-4-6-8-10-12-23/h14,17-19H,2-13,15H2,1H3,(H,25,28,31)/t17-,18+,19+/m0/s1
InChIKey
HNBCPDVMGYTSKF-IPMKNSEASA-N
Compound name
[(2R,3S,5R)-3-fluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl 12-bromododecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.1407 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.14798 209.8
[M+Na]+ 543.12992 218.3
[M-H]- 519.13342 213.6
[M+NH4]+ 538.17452 218.7
[M+K]+ 559.10386 204.3
[M+H-H2O]+ 503.13796 206.8
[M+HCOO]- 565.13890 217.2
[M+CH3COO]- 579.15455 234.2
[M+Na-2H]- 541.11537 204.3
[M]+ 520.14015 233.6
[M]- 520.14125 233.6
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

No patent data available for this compound.