CID 644360

Tnp-adp

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

40
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]+ 639.023176 215.1
[M+Na]+ 661.005118 218.4
[M-H]- 637.008624 217.9
[M+NH4]+ 656.049723 220.5
[M+K]+ 676.979058 224.0
[M+H-H2O]+ 621.013160 210.6
[M+HCOO]- 683.014101 222.4
[M+CH3COO]- 697.029751 237.3
[M+Na-2H]- 658.990566 241.7
[M]+ 638.01535142 255.0
[M]- 638.01644858 255.0
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.