CID 61869

30236-29-4

Structural Information

Molecular Formula
C12H14N8O27
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C12H14N8O27/c21-13(22)37-1-4-6(43-16(27)28)8(45-18(31)32)9(46-19(33)34)11(40-4)42-12(3-39-15(25)26)10(47-20(35)36)7(44-17(29)30)5(41-12)2-38-14(23)24/h4-11H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
InChIKey
OTDZXQINPOLBHS-UGDNZRGBSA-N
Compound name
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dinitrooxy-2,5-bis(nitrooxymethyl)oxolan-2-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

701.9968 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.00408 230.9
[M+Na]+ 724.98602 231.3
[M-H]- 700.98952 231.0
[M+NH4]+ 720.03062 231.3
[M+K]+ 740.95996 231.9
[M+H-H2O]+ 684.99406 231.2
[M+HCOO]- 746.99500 232.2
[M+CH3COO]- 761.01065 230.3
[M+Na-2H]- 722.97147 233.5
[M]+ 701.99625 231.4
[M]- 701.99735 231.4
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

patents stripe