CID 122374280

1,3-bis(2-(hexadecanoyloxy)ethoxy)benzene

Structural Information

Molecular Formula
C42H74O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCCOC1=CC(=CC=C1)OCCOC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C42H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-41(43)47-36-34-45-39-30-29-31-40(38-39)46-35-37-48-42(44)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31,38H,3-28,32-37H2,1-2H3
InChIKey
IQSJVXCHIFJPKJ-UHFFFAOYSA-N
Compound name
2-[3-(2-hexadecanoyloxyethoxy)phenoxy]ethyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.5485 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.55578 261.7
[M+Na]+ 697.53772 267.7
[M-H]- 673.54122 246.6
[M+NH4]+ 692.58232 265.7
[M+K]+ 713.51166 267.4
[M+H-H2O]+ 657.54576 263.8
[M+HCOO]- 719.54670 271.5
[M+CH3COO]- 733.56235 278.1
[M+Na-2H]- 695.52317 245.1
[M]+ 674.54795 262.8
[M]- 674.54905 262.8
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.