CID 143747

15-nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine

Structural Information

Molecular Formula
C14H19NO7
SMILES
C1COCCOC2=C(C=C(C=C2)[N+](=O)[O-])OCCOCCO1
InChI
InChI=1S/C14H19NO7/c16-15(17)12-1-2-13-14(11-12)22-10-8-20-6-4-18-3-5-19-7-9-21-13/h1-2,11H,3-10H2
InChIKey
XIWRBQVYCZCEPG-UHFFFAOYSA-N
Compound name
17-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

245
Patents

313.11615 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12343 166.9
[M+Na]+ 336.10537 169.0
[M-H]- 312.10887 172.1
[M+NH4]+ 331.14997 171.0
[M+K]+ 352.07931 170.4
[M+H-H2O]+ 296.11341 168.3
[M+HCOO]- 358.11435 179.8
[M+CH3COO]- 372.13000 190.1
[M+Na-2H]- 334.09082 176.3
[M]+ 313.11560 162.0
[M]- 313.11670 162.0
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.