CID 104640

53914-83-3

Structural Information

Molecular Formula
C16H24O5
SMILES
C1COCCOCC2=CC(=CC=C2)COCCOCCO1
InChI
InChI=1S/C16H24O5/c1-2-15-12-16(3-1)14-21-11-9-19-7-5-17-4-6-18-8-10-20-13-15/h1-3,12H,4-11,13-14H2
InChIKey
CCTXQZRVMJXSIR-UHFFFAOYSA-N
Compound name
3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.16238 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.169656 164.7
[M+Na]+ 319.151598 166.8
[M-H]- 295.155104 168.7
[M+NH4]+ 314.196203 170.7
[M+K]+ 335.125538 172.1
[M+H-H2O]+ 279.159640 162.6
[M+HCOO]- 341.160581 174.5
[M+CH3COO]- 355.176231 173.2
[M+Na-2H]- 317.137046 172.1
[M]+ 296.16183142 159.5
[M]- 296.16292858 159.5
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.