CID 90486512

308096-89-1

Structural Information

Molecular Formula
C31H23N5O9S
SMILES
C1=CC=C(C=C1)C(=O)N(C2=NC=NC3=C2N=CN3[C@H]4[C@H]5[C@@H]([C@H](O4)COC(=O)C6=CC=CC=C6)OS(=O)(=O)O5)C(=O)C7=CC=CC=C7
InChI
InChI=1S/C31H23N5O9S/c37-28(19-10-4-1-5-11-19)36(29(38)20-12-6-2-7-13-20)27-23-26(32-17-33-27)35(18-34-23)30-25-24(44-46(40,41)45-25)22(43-30)16-42-31(39)21-14-8-3-9-15-21/h1-15,17-18,22,24-25,30H,16H2/t22-,24-,25-,30-/m1/s1
InChIKey
SJZLATJRXACVKA-MWYPNJJNSA-N
Compound name
[(3aR,4R,6R,6aR)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.12164 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.12892 231.5
[M+Na]+ 664.11086 237.5
[M-H]- 640.11436 249.0
[M+NH4]+ 659.15546 231.6
[M+K]+ 680.08480 240.4
[M+H-H2O]+ 624.11890 224.8
[M+HCOO]- 686.11984 241.7
[M+CH3COO]- 700.13549 238.6
[M+Na-2H]- 662.09631 228.8
[M]+ 641.12109 241.7
[M]- 641.12219 241.7
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.