CID 106973

2-octanol, 8,8-bis(isotridecyloxy)-2,6-dimethyl-

Structural Information

Molecular Formula
C36H74O3
SMILES
CC(C)CCCCCCCCCCOC(CC(C)CCCC(C)(C)O)OCCCCCCCCCCC(C)C
InChI
InChI=1S/C36H74O3/c1-32(2)25-20-16-12-8-10-14-18-22-29-38-35(31-34(5)27-24-28-36(6,7)37)39-30-23-19-15-11-9-13-17-21-26-33(3)4/h32-35,37H,8-31H2,1-7H3
InChIKey
JQDHIJAKFLEAIM-UHFFFAOYSA-N
Compound name
2,6-dimethyl-8,8-bis(11-methyldodecoxy)octan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

554.5638 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.57108 251.0
[M+Na]+ 577.55302 255.7
[M-H]- 553.55652 238.1
[M+NH4]+ 572.59762 253.9
[M+K]+ 593.52696 260.3
[M+H-H2O]+ 537.56106 249.6
[M+HCOO]- 599.56200 249.7
[M+CH3COO]- 613.57765 261.6
[M+Na-2H]- 575.53847 235.6
[M]+ 554.56325 252.5
[M]- 554.56435 252.5
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.