CID 3035229

Tnp-atp (cpd2)

Structural Information

Molecular Formula
C16H14N8O19P3
SMILES
C1=C(C=C(C2(C1[N+](=O)[O-])OC3=C(OC(=C3O2)[N+]4=C5C(C(=NC=N5)N)N=C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H13N8O19P3/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/h1-2,4-5,8,10,17H,3H2,(H4,31,32,33,34,35,36,37)/p+1
InChIKey
NHXFSKZBEIIARS-UHFFFAOYSA-O
Compound name
[[4'-(6-amino-5H-purin-9-ium-9-yl)-1,3,5-trinitrospiro[cyclohexa-1,3-diene-6,2'-furo[3,4-d][1,3]dioxole]-6'-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

0
Patents

714.9588 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.96608 219.0
[M+Na]+ 737.94802 224.8
[M-H]- 713.95152 223.4
[M+NH4]+ 732.99262 225.8
[M+K]+ 753.92196 228.3
[M+H-H2O]+ 697.95606 216.5
[M+HCOO]- 759.95700 227.6
[M+CH3COO]- 773.97265 238.5
[M+Na-2H]- 735.93347 247.5
[M]+ 714.95825 265.1
[M]- 714.95935 265.1
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.