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

264
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

literature stripe

Patent stripe

patents stripe