CID 52922016

Hexacosanyl palmitoleate

Structural Information

Molecular Formula
C42H82O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C42H82O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-41H2,1-2H3/b16-14-
InChIKey
URTNIMYASFIGMX-PEZBUJJGSA-N
Compound name
hexacosyl (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.6315 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.63878 272.4
[M+Na]+ 641.62072 277.3
[M-H]- 617.62422 251.1
[M+NH4]+ 636.66532 270.9
[M+K]+ 657.59466 280.5
[M+H-H2O]+ 601.62876 271.2
[M+HCOO]- 663.62970 278.1
[M+CH3COO]- 677.64535 274.0
[M+Na-2H]- 639.60617 253.9
[M]+ 618.63095 272.5
[M]- 618.63205 272.5
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.