CID 644360

2',3'-o-(2,4,6-trinitrophenyl)adenosine 5'-diphosphate

Structural Information

Molecular Formula
C16H16N8O16P2
SMILES
C1=C(C=C(C2(C1[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H16N8O16P2/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(37-15)3-36-42(34,35)40-41(31,32)33)38-16(39-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H2,17,18,19)(H2,31,32,33)/t7-,8?,11-,12-,15-,16?/m1/s1
InChIKey
WYOHYTDXVJMKHS-DIBLVGDCSA-N
Compound name
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

0
Patents

638.0159 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.02318 214.7
[M+Na]+ 661.00512 219.6
[M+NH4]+ 656.04972 217.9
[M+K]+ 676.97906 221.3
[M-H]- 637.00862 212.3
[M+Na-2H]- 658.99057 222.5
[M]+ 638.01535 215.9
[M]- 638.01645 215.9
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.