CID 13908831

Hexadecyl hexacosanoate

Structural Information

Molecular Formula
C42H84O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H84O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3
InChIKey
IIWLDEGUWUNAAK-UHFFFAOYSA-N
Compound name
hexadecyl hexacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
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

No literature data available for this compound.

Patent stripe

patents stripe