CID 24820759

2',3'-o-(2,4,6-trinitro-cyclohexadienylidine)adenosine 5'-triphosphate

Structural Information

Molecular Formula
C16H17N8O19P3
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)OP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)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)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,8?,11-,12-,15-,16?/m1/s1
InChIKey
DSFVPALDDWRTFF-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]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

230
References

428
Patents

717.9823 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.98958 220.9
[M+Na]+ 740.97152 226.4
[M+NH4]+ 736.01612 224.5
[M+K]+ 756.94546 227.9
[M-H]- 716.97502 219.2
[M+Na-2H]- 738.95697 227.4
[M]+ 717.98175 222.6
[M]- 717.98285 222.6
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

patents stripe