CID 19693163

Einecs 299-092-5

Structural Information

Molecular Formula
C36H70O2
SMILES
CC(C)CCCCCCCCCCOC(/C=C(\C)/CCC=C(C)C)OCCCCCCCCCCC(C)C
InChI
InChI=1S/C36H70O2/c1-32(2)25-20-16-12-8-10-14-18-22-29-37-36(31-35(7)28-24-27-34(5)6)38-30-23-19-15-11-9-13-17-21-26-33(3)4/h27,31-33,36H,8-26,28-30H2,1-7H3/b35-31+
InChIKey
POZQODWYHFYBOC-JSLDZMDGSA-N
Compound name
1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyldodecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

534.5376 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.54488 248.6
[M+Na]+ 557.52682 256.8
[M-H]- 533.53032 236.1
[M+NH4]+ 552.57142 253.8
[M+K]+ 573.50076 259.6
[M+H-H2O]+ 517.53486 250.6
[M+HCOO]- 579.53580 247.4
[M+CH3COO]- 593.55145 260.0
[M+Na-2H]- 555.51227 235.6
[M]+ 534.53705 249.6
[M]- 534.53815 249.6
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