CID 384441

Nsc674222

Structural Information

Molecular Formula
C22H22N6O6
SMILES
C1CCOC2=NN(CCCCOC3=NN(C1)C4=C3C=C(C=C4)[N+](=O)[O-])C5=C2C=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H22N6O6/c29-27(30)15-5-7-19-17(13-15)21-23-25(19)9-1-3-11-33-22-18-14-16(28(31)32)6-8-20(18)26(24-22)10-2-4-12-34-21/h5-8,13-14H,1-4,9-12H2
InChIKey
PKLXIQMORGRBLV-UHFFFAOYSA-N
Compound name
10,23-dinitro-6,19-dioxa-1,14,27,28-tetrazapentacyclo[18.6.1.17,14.08,13.021,26]octacosa-7(28),8(13),9,11,20(27),21(26),22,24-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1601 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.16738 188.9
[M+Na]+ 489.14932 191.1
[M-H]- 465.15282 190.1
[M+NH4]+ 484.19392 191.5
[M+K]+ 505.12326 182.9
[M+H-H2O]+ 449.15736 191.0
[M+HCOO]- 511.15830 199.4
[M+CH3COO]- 525.17395 217.5
[M+Na-2H]- 487.13477 199.4
[M]+ 466.15955 185.1
[M]- 466.16065 185.1
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.