CID 122945

20-(4-octylphenoxy)-3,6,9,12,15,18-hexaoxaicosan-1-ol

Structural Information

Molecular Formula
C28H50O8
SMILES
CCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCO
InChI
InChI=1S/C28H50O8/c1-2-3-4-5-6-7-8-27-9-11-28(12-10-27)36-26-25-35-24-23-34-22-21-33-20-19-32-18-17-31-16-15-30-14-13-29/h9-12,29H,2-8,13-26H2,1H3
InChIKey
IZCAZGDGLZWLNZ-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

514.3506 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.35788 229.1
[M+Na]+ 537.33982 227.5
[M-H]- 513.34332 227.4
[M+NH4]+ 532.38442 221.3
[M+K]+ 553.31376 225.2
[M+H-H2O]+ 497.34786 218.1
[M+HCOO]- 559.34880 238.1
[M+CH3COO]- 573.36445 241.6
[M+Na-2H]- 535.32527 226.9
[M]+ 514.35005 245.7
[M]- 514.35115 245.7
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