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

4
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

literature stripe

Patent stripe

patents stripe