CID 13908812

Hexacosyl hexadecanoate

Structural Information

Molecular Formula
C42H84O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C42H84O2/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/h3-41H2,1-2H3
InChIKey
BAIZLGVGMIENLK-UHFFFAOYSA-N
Compound name
hexacosyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

515
Patents

620.64716 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.65444 274.9
[M+Na]+ 643.63638 279.2
[M-H]- 619.63988 252.8
[M+NH4]+ 638.68098 273.0
[M+K]+ 659.61032 282.8
[M+H-H2O]+ 603.64442 273.6
[M+HCOO]- 665.64536 279.7
[M+CH3COO]- 679.66101 275.2
[M+Na-2H]- 641.62183 255.8
[M]+ 620.64661 275.2
[M]- 620.64771 275.2
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