CID 18006207

2-methyl-1,4-dioxacycloheptadecane-5,17-dione

Structural Information

Molecular Formula
C16H28O4
SMILES
CC1COC(=O)CCCCCCCCCCCC(=O)O1
InChI
InChI=1S/C16H28O4/c1-14-13-19-15(17)11-9-7-5-3-2-4-6-8-10-12-16(18)20-14/h14H,2-13H2,1H3
InChIKey
USHSNNWMZKDOIC-UHFFFAOYSA-N
Compound name
2-methyl-1,4-dioxacycloheptadecane-5,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

284.19876 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.206036 166.2
[M+Na]+ 307.187978 167.8
[M-H]- 283.191484 168.7
[M+NH4]+ 302.232583 175.8
[M+K]+ 323.161918 169.3
[M+H-H2O]+ 267.196020 163.7
[M+HCOO]- 329.196961 178.6
[M+CH3COO]- 343.212611 189.7
[M+Na-2H]- 305.173426 166.2
[M]+ 284.19821142 156.4
[M]- 284.19930858 156.4
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