CID 118986999

Dl5

Structural Information

Molecular Formula
C17H19N8O18P3
SMILES
C1=C(C=C([C@@]2(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)(CP(=O)(O)O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H19N8O18P3/c18-14-11-15(20-4-19-14)22(5-21-11)16-13-12(8(40-16)3-39-46(37,38)43-45(35,36)6-44(32,33)34)41-17(42-13)9(24(28)29)1-7(23(26)27)2-10(17)25(30)31/h1-2,4-5,8-9,12-13,16H,3,6H2,(H,35,36)(H,37,38)(H2,18,19,20)(H2,32,33,34)/t8-,9?,12-,13-,16-,17+/m1/s1
InChIKey
IDKGWKUKJLHIJS-RZCXELMCSA-N
Compound name
[[[(2S,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]oxy-hydroxyphosphoryl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.003 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.01028 220.8
[M+Na]+ 738.99222 224.8
[M-H]- 714.99572 225.3
[M+NH4]+ 734.03682 226.4
[M+K]+ 754.96616 229.3
[M+H-H2O]+ 699.00026 216.6
[M+HCOO]- 761.00120 228.3
[M+CH3COO]- 775.01685 246.7
[M+Na-2H]- 736.97767 247.4
[M]+ 716.00245 256.9
[M]- 716.00355 256.9
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.