CID 12597909

2-octyl-1,4,7,10,13-pentaoxacyclopentadecane

Structural Information

Molecular Formula
C18H36O5
SMILES
CCCCCCCCC1COCCOCCOCCOCCO1
InChI
InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-18-17-22-14-13-20-10-9-19-11-12-21-15-16-23-18/h18H,2-17H2,1H3
InChIKey
SPXNAQKEKSAVLD-UHFFFAOYSA-N
Compound name
2-octyl-1,4,7,10,13-pentaoxacyclopentadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

332.2563 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.263576 185.3
[M+Na]+ 355.245518 184.4
[M-H]- 331.249024 187.8
[M+NH4]+ 350.290123 188.7
[M+K]+ 371.219458 189.3
[M+H-H2O]+ 315.253560 182.1
[M+HCOO]- 377.254501 194.7
[M+CH3COO]- 391.270151 200.5
[M+Na-2H]- 353.230966 187.8
[M]+ 332.25575142 182.4
[M]- 332.25684858 182.4
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