CID 3011328

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

Structural Information

Molecular Formula
C22H34FN5O4S
SMILES
CC1=CN(C(=S)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCN=[N+]=[N-])F
InChI
InChI=1S/C22H34FN5O4S/c1-16-14-28(22(33)26-21(16)30)19-13-17(23)18(32-19)15-31-20(29)11-9-7-5-3-2-4-6-8-10-12-25-27-24/h14,17-19H,2-13,15H2,1H3,(H,26,30,33)/t17-,18+,19+/m0/s1
InChIKey
WOGWGULWAVBQQW-IPMKNSEASA-N
Compound name
[(2R,3S,5R)-3-fluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl 12-azidododecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.23157 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.23885 218.3
[M+Na]+ 506.22079 221.2
[M-H]- 482.22429 221.8
[M+NH4]+ 501.26539 223.7
[M+K]+ 522.19473 210.6
[M+H-H2O]+ 466.22883 211.4
[M+HCOO]- 528.22977 233.5
[M+CH3COO]- 542.24542 237.4
[M+Na-2H]- 504.20624 216.3
[M]+ 483.23102 220.4
[M]- 483.23212 220.4
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.