CID 106767

7,18-dioxabicyclo[15.1.0]octadecan-8-one

Structural Information

Molecular Formula
C16H28O3
SMILES
C1CCCCC(=O)OCCCCCC2C(O2)CCC1
InChI
InChI=1S/C16H28O3/c17-16-12-8-4-2-1-3-6-10-14-15(19-14)11-7-5-9-13-18-16/h14-15H,1-13H2
InChIKey
FOHBCHGUDYIMHM-UHFFFAOYSA-N
Compound name
7,18-dioxabicyclo[15.1.0]octadecan-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

268.20386 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.211136 157.3
[M+Na]+ 291.193078 160.7
[M-H]- 267.196584 161.5
[M+NH4]+ 286.237683 164.2
[M+K]+ 307.167018 163.1
[M+H-H2O]+ 251.201120 155.0
[M+HCOO]- 313.202061 169.5
[M+CH3COO]- 327.217711 190.3
[M+Na-2H]- 289.178526 160.3
[M]+ 268.20331142 150.7
[M]- 268.20440858 150.7
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