CID 491803

2-(3-phenyl-2-propanon-1-yl)-thio-1, n6-etheno-2'-deoxyadenosine 5'-monophosphate

Structural Information

Molecular Formula
C21H22N5O7PS
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N4C3=NC=C4)SCC(=O)CC5=CC=CC=C5)COP(=O)(O)O)O
InChI
InChI=1S/C21H22N5O7PS/c27-14(8-13-4-2-1-3-5-13)11-35-21-24-20-18(19-22-6-7-25(19)21)23-12-26(20)17-9-15(28)16(33-17)10-32-34(29,30)31/h1-7,12,15-17,28H,8-11H2,(H2,29,30,31)/t15-,16+,17+/m0/s1
InChIKey
MKSRLVZUJHZGCU-GVDBMIGSSA-N
Compound name
[(2R,3S,5R)-3-hydroxy-5-[5-(2-oxo-3-phenylpropyl)sulfanylimidazo[2,1-f]purin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

519.0978 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.10508 209.3
[M+Na]+ 542.08702 215.9
[M-H]- 518.09052 213.3
[M+NH4]+ 537.13162 213.4
[M+K]+ 558.06096 214.8
[M+H-H2O]+ 502.09506 201.0
[M+HCOO]- 564.09600 222.1
[M+CH3COO]- 578.11165 232.8
[M+Na-2H]- 540.07247 204.8
[M]+ 519.09725 217.1
[M]- 519.09835 217.1
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.