CID 491801

2-(4-trifluoromethyl-phenylacyl)-thio-1, n6-etheno-2'-deoxyadenosine 5'-triphosphate

Structural Information

Molecular Formula
C21H21F3N5O13P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N4C3=NC=C4)SCC(=O)C5=CC=C(C=C5)C(F)(F)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C21H21F3N5O13P3S/c22-21(23,24)12-3-1-11(2-4-12)14(31)9-46-20-27-19-17(18-25-5-6-28(18)20)26-10-29(19)16-7-13(30)15(40-16)8-39-44(35,36)42-45(37,38)41-43(32,33)34/h1-6,10,13,15-16,30H,7-9H2,(H,35,36)(H,37,38)(H2,32,33,34)/t13-,15+,16+/m0/s1
InChIKey
VDKCYMWFIZAWDB-NUEKZKHPSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylimidazo[2,1-f]purin-3-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

733.00214 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.00942 236.9
[M+Na]+ 755.99136 247.8
[M-H]- 731.99486 235.1
[M+NH4]+ 751.03596 239.1
[M+K]+ 771.96530 239.1
[M+H-H2O]+ 715.99940 221.4
[M+HCOO]- 778.00034 240.9
[M+CH3COO]- 792.01599 263.6
[M+Na-2H]- 753.97681 222.8
[M]+ 733.00159 239.5
[M]- 733.00269 239.5
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.