CID 9543388

4-fluorobenzoyl-coa

Structural Information

Molecular Formula
C28H39FN7O17P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
ORILDBXADZMSHG-TYHXJLICSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-fluorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

889.132 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.139276 267.2
[M+Na]+ 912.121218 273.6
[M-H]- 888.124724 267.7
[M+NH4]+ 907.165823 269.0
[M+K]+ 928.095158 266.4
[M+H-H2O]+ 872.129260 250.3
[M+HCOO]- 934.130201 270.0
[M+CH3COO]- 948.145851 272.9
[M+Na-2H]- 910.106666 270.5
[M]+ 889.13145142 274.2
[M]- 889.13254858 274.2
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.