CID 22020101

Icosan-9-yl docosanoate

Structural Information

Molecular Formula
C42H84O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC
InChI
InChI=1S/C42H84O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-31-34-37-40-42(43)44-41(38-35-32-15-12-9-6-3)39-36-33-30-28-17-14-11-8-5-2/h41H,4-40H2,1-3H3
InChIKey
JVJJISDLTWOEAR-UHFFFAOYSA-N
Compound name
icosan-9-yl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1582
Patents

620.64716 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.65444 274.1
[M+Na]+ 643.63638 279.0
[M-H]- 619.63988 253.7
[M+NH4]+ 638.68098 274.0
[M+K]+ 659.61032 283.2
[M+H-H2O]+ 603.64442 273.5
[M+HCOO]- 665.64536 276.6
[M+CH3COO]- 679.66101 275.8
[M+Na-2H]- 641.62183 255.8
[M]+ 620.64661 274.6
[M]- 620.64771 274.6
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