CID 166097820

1-o-isohexacosyl oleate

Structural Information

Molecular Formula
C44H86O2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C44H86O2/c1-4-5-6-7-8-9-10-11-19-23-26-29-32-35-38-41-44(45)46-42-39-36-33-30-27-24-21-18-16-14-12-13-15-17-20-22-25-28-31-34-37-40-43(2)3/h11,19,43H,4-10,12-18,20-42H2,1-3H3/b19-11-
InChIKey
JSSRTXBWJWXIJA-ODLFYWEKSA-N
Compound name
24-methylpentacosyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.6628 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.67008 278.3
[M+Na]+ 669.65202 283.4
[M-H]- 645.65552 257.9
[M+NH4]+ 664.69662 278.4
[M+K]+ 685.62596 288.0
[M+H-H2O]+ 629.66006 277.5
[M+HCOO]- 691.66100 280.9
[M+CH3COO]- 705.67665 280.0
[M+Na-2H]- 667.63747 259.7
[M]+ 646.66225 278.4
[M]- 646.66335 278.4
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

No patent data available for this compound.